James R. Chelikowsky

Q: What Schools Are Affiliated With James R. Chelikowsky

James R. Chelikowsky is affiliated with the following schools: Harvard University, University of California, Berkeley, University of Texas at Austin, University of Santiago de Compostela, Kansas State University, University of Minnesota, University of Oregon, University of Washington

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Physics

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#4388

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#1154

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Physics

James R. Chelikowsky's Degrees

PhD Physics University of California, Berkeley
Bachelors Physics University of California, Berkeley

Why Is James R. Chelikowsky Influential?

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According to Wikipedia, James R. Chelikowsky is a professor of physics, chemical engineering, and chemistry at The University of Texas at Austin. He is the director of the Institute for Computational Engineering and Sciences' Center for Computational Materials. He holds the W.A. "Tex" Moncrief Jr. Chair of Computational Materials.

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James R. Chelikowsky's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors (1976) (1389)
Electronic Structure and Optical Properties of Semiconductors (1989) (640)
Finite-difference-pseudopotential method: Electronic structure calculations without a basis. (1994) (581)
Self-purification in semiconductor nanocrystals. (2006) (516)
Higher-order finite-difference pseudopotential method: An application to diatomic molecules. (1994) (367)
Quantum confinement and optical gaps in Si nanocrystals (1997) (293)
Structural and electronic properties of titanium dioxide. (1992) (286)
ELECTRONIC STRUCTURE OF SILICON (1974) (260)
Numerical Methods for Electronic Structure Calculations of Materials (2010) (257)
PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures (2006) (254)
PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures (2006) (254)
Electron states in α-quartz: A self-consistent pseudopotential calculation (1977) (250)
Self-consistent pseudopotential calculations for Si (111) surfaces: Unreconstructed (1×1) and reconstructed (2×1) model structures (1975) (241)
Ionicity and the theory of Schottky barriers (1977) (224)
Surface oxidation effects on the optical properties of silicon nanocrystals (2002) (207)
Negative Poisson ratios in crystalline SiO2 from first-principles calculations (1992) (171)
Ab initio absorption spectra and optical gaps in nanocrystalline silicon. (2001) (168)
Electronic structure and spin polarization of MnxGa1-xN (2002) (164)
Ab initio Calculations for the Polarizabilities of Small Semiconductor Clusters (1997) (160)
Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters (1999) (159)
Quantum theory of real materials (1996) (156)
Self-consistent-field calculations using Chebyshev-filtered subspace iteration (2006) (149)
The band structure dependence of impact ionization by hot carriers in semiconductors: GaAs (1978) (145)
Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds (1978) (143)
Many-body dispersion interactions in molecular crystal polymorphism. (2012) (142)
First-principles density-functional calculations for optical spectra of clusters and nanocrystals (2002) (138)
Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods (2006) (138)
Quantum confinement in phosphorus-doped silicon nanocrystals. (2004) (132)
Structural properties of nine silica polymorphs. (1992) (130)
Size limits on doping phosphorus into silicon nanocrystals. (2008) (129)
First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond (1984) (129)
Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor. (2017) (128)
Surface passivation method for semiconductor nanostructures (2005) (126)
Self-consistent pseudopotential calculation for the relaxed (110) surface of GaAs (1979) (124)
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration. (2006) (121)
A NEW PHASE AND PRESSURE INDUCED AMORPHIZATION IN SILICA (1998) (115)
Reliability of hybrid functionals in predicting band gaps. (2011) (113)
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space. (2012) (113)
A spectrum slicing method for the Kohn-Sham problem (2012) (113)
High-pressure phase transitions in diamond and zinc-blende semiconductors. (1987) (109)
Calculated Valence-Band Densities of States and Photoemission Spectra of Diamond and Zinc-Blende Semiconductors (1973) (104)
Self-consistent pseudopotential method for localized configurations: molecules (1975) (100)
Self-consistent electronic states for reconstructed Si vacancy models (1976) (100)
Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2. (2002) (100)
Elastic instability in alpha -quartz under pressure. (1992) (99)
(110) surface states in III-V and II-VI zinc-blende semiconductors (1976) (94)
Controlling diffusion of lithium in silicon nanostructures. (2010) (92)
REVIEW ARTICLE: The pseudopotential-density functional method applied to nanostructures (2000) (90)
Structural and electronic properties of CdS and CdSe clusters (2001) (90)
Local-Field Effects in the Optical Spectrum of Silicon (1975) (87)
Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals. (2005) (85)
Self-Consistent Pseudopotential Calculations on Si(111) Unreconstructed and (2×1) Reconstructed Surfaces (1975) (80)
Valence- and conduction-band densities of states for tetrahedral semiconductors: Theory and experiment. (1989) (78)
Ab initio molecular-dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method. (1994) (76)
Data mining for materials: Computational experiments with AB compounds (2012) (76)
Evolution of magnetism in iron from the atom to the bulk. (2006) (74)
Spectroscopic evidence for the tricapped trigonal prism structure of semiconductor clusters (2000) (72)
Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors (2001) (72)
Real-space pseudopotential method for computing the electronic properties of periodic systems (2004) (70)
Simulation of Si clusters via Langevin molecular dynamics with quantum forces. (1992) (70)
An oxygen pseudopotential: Application to the electronic structure of ZnO (1977) (69)
Pressure-induced amorphization, elastic instability, and soft modes in alpha -quartz. (1994) (69)
Shellwise Mackay transformation in iron nanoclusters. (2007) (67)
Solid solubilities in divalent alloys (1979) (66)
Evidence of a reentrant peierls distortion in liquid GeTe (2000) (66)
Benchmark of GW methods for azabenzenes (2012) (66)
Solution of large eigenvalue problems in electronic structure calculations (1996) (65)
Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems (2008) (64)
Excitonic effects and optical properties of passivated CdSe clusters. (2006) (62)
Structural properties of alpha -quartz near the amorphous transition. (1990) (61)
Self-consistent pseudopotential calculation for the (111) surface of aluminum (1975) (61)
Surface and thermodynamic interatomic force fields for silicon clusters and bulk phases. (1989) (60)
Photoemission spectra and structures of Si clusters at finite temperature. (1995) (60)
Nucleation of C60 clusters. (1991) (60)
Electron affinities and ionization energies in Si and Ge nanocrystals (2004) (59)
Structural transformation of quartz at high pressures (1991) (59)
Ionicity and the structural stability of solids. (1986) (59)
Electronic structure of copper phthalocyanine from G0W0 calculations (2011) (58)
Chemical reactivity and covalent-metallic bonding of Sin+ (n=11-25) clusters. (1989) (58)
Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment. (2012) (58)
Optical properties of CdSe quantum dots (2003) (57)
TOPICAL REVIEW: Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals (2003) (56)
Parallel methods and tools for predicting material properties (2000) (56)
Optical spectra and exchange-correlation effects in molecular crystals (2008) (55)
Ab Initio Molecular Dynamics Simulation of Liquid CdTe and GaAs: Semiconducting versus Metallic Behavior (1998) (55)
First-principles GW-BSE excitations in organic molecules (2005) (55)
Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation (2014) (54)
Extension of equilibrium formation criteria to metastable microalloys (1977) (53)
Structure selection based on high vertical electron affinity for TiO2 clusters. (2012) (52)
Ab initio structures and polarizabilities of sodium clusters (2001) (51)
Interatomic force fields for silicon microclusters. (1991) (51)
First-principles study of hydrogen adsorption on Ru(0001): Possible occupation of subsurface sites. (1987) (51)
First-principles study of confinement effects on the Raman spectra of Si nanocrystals. (2010) (50)
Electronic and optical excitations in Agn clusters (n=1―8): Comparison of density-functional and many-body theories (2009) (50)
Electronic properties of alpha -quartz under pressure. (1991) (50)
Highest electron affinity as a predictor of cluster anion structures (2002) (49)
Ab initio calculations for large dielectric matrices of confined systems. (2003) (49)
Pressure dependence of the structural properties of alpha -quartz near the amorphous transition. (1991) (48)
THEORY OF SEMICONDUCTOR SURFACE STATES AND METAL-SEMICONDUCTOR INTERFACES. (1976) (48)
Ab initio absorption spectra of CdSe clusters (2001) (48)
AB INITIO ABSORPTION SPECTRA OF GALLIUM ARSENIDE CLUSTERS (1999) (47)
Computational studies of doped nanostructures (2011) (47)
Structural changes induced upon charging Ge clusters (1997) (46)
Electronic and structural properties of RuO2. (1993) (45)
Formation of C60 clusters via Langevin molecular dynamics. (1992) (45)
Theoretical study of hydrogen adsorption on Ru(0001): Possible surface and subsurface occupation sites. (1989) (44)
Electron charge densities at conduction-band edges of semiconductors. (1986) (43)
Electronic and structural properties of germania polymorphs (2000) (43)
Langevin molecular dynamics with quantum forces: Application to silicon clusters. (1994) (42)
Electronic structure of Al chemisorbed on the Si (111) surface (1977) (42)
Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia. (2011) (41)
Transition from metallic to covalent structures in silicon clusters. (1988) (41)
Surface and thermodynamic interatomic force fields for silicon clusters and bulk phases. (1990) (41)
Electronic Structure Methods for Predicting the Properties of Materials: Grids in Space (2000) (41)
Electronic structure calculations for plane-wave codes without diagonalization (1999) (41)
Local structure of liquid GeTe via neutron scattering and ab initio simulations (2002) (40)
Relaxation effects on the (110) surface of GaAs (1976) (40)
Melting of small Sn clusters by ab initio molecular dynamics simulations (2004) (39)
Predictions for surface segregation in intermetallic alloys (1984) (39)
Ab initio methods for the optical properties of CdSe clusters (2008) (39)
Ab initio calculations for structure and temperature effects on the polarizabilities of Na n ( n 2 0 ) clusters (2000) (38)
Electronic states on the relaxed (110) surface of GaAs (1979) (37)
Optical properties of titanium dioxide in the rutile structure. (1992) (37)
Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections (2016) (37)
Magnetic Properties of Fe/Cu Codoped ZnO Nanocrystals (2012) (37)
Ab initio absorption spectra of Ge nanocrystals (2005) (37)
Quantum confinement effects in Ge [110] nanowires (2006) (37)
Energetic pinning of magnetic impurity levels in quantum-confined semiconductors. (2006) (36)
Orientation dependence of free-carrier impact ionization in semiconductors: GaAs (1977) (36)
LARGE PAIRING JAHN-TELLER DISTORTIONS AROUND DIVACANCIES IN CRYSTALLINE SILICON (1999) (35)
Anomalous elastic behavior in crystalline silica. (1993) (35)
Line defects in silicon: The 90°partial dislocation (1984) (35)
Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory (2011) (35)
Optically Driven Magnetic Phase Transition of Monolayer RuCl3. (2019) (34)
Ab initio investigation of point defects in bulk Si and Ge using a cluster method (2001) (34)
First-principles calculations of liquid CdTe at temperatures above and below the melting point (1999) (33)
Step-formation energies and domain orientations at Si(111) surfaces (1981) (32)
Self-consistent pseudopotential calculations for the ideal (001) surface of Nb (1977) (31)
Parallel implementation of time-dependent density functional theory☆ (2003) (31)
Electronic structure of the unreconstructed 30°partial dislocation in silicon (1981) (30)
Structural and electronic properties of neutral and charged silicalike clusters (1998) (30)
AB INITIO CLUSTER CALCULATIONS FOR VACANCIES IN BULK SI (1997) (30)
First-principles simulation of liquid silicon using Langevin dynamics with quantum interatomic forces. (1994) (30)
Ab initio molecular dynamics simulations of the static, dynamic, and electronic properties of liquid Pb using real-space pseudopotentials (2007) (29)
Structural properties of SiO2 in the stishovite structure. (1991) (28)
Surface states on the (001) surface of Nb (1976) (28)
Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics (2011) (28)
Surface states on the (001) surface of Nb (1976) (28)
Algorithms for predicting the structural properties of clusters (1995) (28)
Molecular dynamics with quantum forces: Vibrational spectra of localized systems. (1996) (27)
Pressure-induced amorphization in crystalline silica: Soft phonon modes and shear instabilities in coesite (2000) (27)
Theoretical Scanning Tunneling Microscopy Images of the As Vacancy on the GaAs(110) Surface. (1996) (27)
30° Partial Dislocations in Silicon: Absence of Electrically Active States (1982) (27)
Oxygen configurations in silica (2000) (27)
Electronic and structural properties of TiO2 in the rutile structure (1990) (26)
Electron transport across carbon nanotube junctions decorated with Au nanoparticles: Density functional calculations (2009) (26)
Electronic Structure of GaAs (1974) (26)
Computing charge densities with partially reorthogonalized Lanczos (2005) (26)
Electron transport properties in RuO2 rutile. (1994) (26)
High-Resolution Band Structure and the E 2 Peak in Ge (1973) (25)
Real space pseudopotential calculations for copper clusters. (2006) (25)
Electronic structure of a Pd monolayer on an Si (111) surface (1980) (25)
Transport properties of transition-metal-encapsulated Si cages (2008) (25)
Dalpian and Chelikowsky reply (2008) (24)
Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters. (2014) (24)
Electronic and structural properties of elemental copper: A pseudopotential-local-orbital calculation. (1988) (24)
Absorption spectra of germanium nanocrystals (2003) (24)
Chemical trends in the structural stability of binary crystals. (1986) (23)
Simulating the amorphization of alpha -quartz under pressure. (1994) (22)
Mechanical instabilities in AlPO4. (1994) (22)
Symmetry considerations in CdSe nanocrystals. (2006) (22)
A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough? (2012) (22)
Electronic structure of the Al-GaAs(110) surface chemisorption system (1981) (21)
First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals (2011) (21)
Role of confinement on diffusion barriers in semiconductor nanocrystals. (2009) (21)
Electronic properties of polymeric sulfur nitride (1975) (21)
Erratum: Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors (Physical Review B (1984) 30, 8, (4828)) (1984) (21)
Comment on ’’Simulation of high‐field transport in GaAs using a Monte Carlo method and pseudopotential band structures’’ and on ’’Band‐structure dependent transport and impact ionization in GaAs’’ (1982) (21)
First principles simulations of SiGe for the liquid and amorphous states (2002) (20)
"thomas-Fermi-pseudopotential" approach for calculating the static properties of simple metals (1980) (20)
Surface states and metal overlayers on the (110) surface of GaAs (1976) (20)
Ab initio calculations for the photoelectron spectra of vanadium clusters. (2004) (19)
Distance correlations and dynamics of liquid GeSe: An ab initio molecular dynamics study (2001) (19)
Melting point trends in intermetallic alloys (1987) (19)
Role of dimensionality and quantum confinement in p -type semiconductor indium phosphide quantum dots (2008) (19)
Real space method for the electronic structure of one-dimensional periodic systems. (2008) (19)
Orientation dependence of the work function for metal nanocrystals. (2017) (19)
First-principles simulations of liquid ZnTe (2001) (19)
Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis. (2009) (18)
Formation enthalpies for transition metal alloys using machine learning (2017) (18)
Orbital Model of Thermochemical Parameters (1977) (18)
Structural and magnetic properties of large cobalt clusters (2016) (17)
Vacancies and B doping in Si nanocrystals (2010) (17)
Self-consistent pseudopotential calculation of the electronic structure of Nb (1977) (17)
Minority-spin polarization and surface magnetic enhancement in Heusler clusters (2008) (17)
Viscosities of liquid CdTe near melting point from ab initio molecular-dynamics calculations. (2004) (17)
Nanoscience, nanotechnology, and modeling (2001) (17)
Charge state dependent Jahn-Teller distortions of the e-center defect in crystalline Si. (2003) (16)
Quantum confinement, core level shifts, and dopant segregation in P-doped Si⟨110⟩ nanowires (2010) (16)
Electron density of states of CdTe. (1991) (16)
Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials (2012) (16)
Efficient first-principles calculations of the electronic structure of periodic systems (2007) (16)
First-Principles Atomic Force Microscopy Image Simulations with Density Embedding Theory. (2016) (16)
Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides. (2020) (16)
Vibrational modes of silicon nanostructures (1995) (16)
Nucleation of carbon clusters via an accretion model. (1992) (16)
Electronic structure of Si(001)-c(4x2) analyzed by scanning tunneling spectroscopy and ab initio simulations (2006) (16)
Real-space pseudopotential calculations of spin-dependent electron transport in magnetic molecular junctions (2007) (15)
Microscopic basis of Miedema's theory of alloy formation (1982) (15)
Simulations of liquid semiconductors using quantum forces. (1995) (15)
Magnetism in amorphous carbon (2018) (15)
The role of quantum confinement in p-type doped indium phosphide nanowires (2007) (15)
Partial density of occupied valence states by x-ray standing waves and high-resolution photoelectron spectroscopy (2001) (15)
Self-purification in Si nanocrystals: An energetics study (2010) (15)
Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures. (1986) (15)
Electronic and structural properties of the As vacancy on the (110) surface of GaAs (1998) (14)
Simulating the effect of boron doping in superconducting carbon (2017) (14)
Size-dependent induced magnetism in carbon-doped ZnO nanostructures (2009) (14)
Cohesive Energies of Simple Metals as Determined from Atomic Kinetic Energies (1981) (14)
Breaking a dative bond with mechanical forces (2021) (14)
Electronic structure of TiO2:Ru. (1993) (14)
Improved quasiparticle wave functions and mean field for G(0)W(0) calculations: Initialization with the COHSEX operator (2014) (14)
Nucleation of carbon clusters. (1992) (14)
Ab initio molecular dynamics simulations of liquid GaAs (1998) (14)
Structural properties of α-berlinite (AlPO4) (1998) (13)
Structural properties of the Ru(0001) surface. (1987) (13)
ELECTRONIC CHARGE DENSITIES AND THE TEMPERATURE DEPENDENCE OF THE FORBIDDEN (222) REFLECTION IN SILICON AND GERMANIUM (1974) (13)
Application of time-dependent density-functional theory to molecules and nanostructures (2009) (13)
Electronic and structural properties of α-berlinite (AlPO4) (1996) (13)
Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method (2001) (13)
Ab initio molecular dynamics simulations using a Chebyshev-filtered subspace iteration technique (2010) (13)
Simulating liquid and amorphous silicon dioxide using real-space pseudopotentials (2012) (13)
CO tip functionalization in subatomic resolution atomic force microscopy (2015) (13)
GaP photovoltage transients (1977) (12)
A semi-empirical total energy method for elemental clusters and solids: Application to the structural properties of silicon clusters (1987) (12)
Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging (2016) (12)
Theoretical study of the electronic, structural, and cohesive properties of ruthenium. (1986) (12)
An energy density functional-pseudopotential method for calculating the cohesive properties of metals (1979) (12)
Real-space pseudopotential method for spin-orbit coupling within density functional theory (2007) (12)
High order forces and nonlocal operators in a Kohn-Sham Hamiltonian. (2015) (12)
Interatomic potentials and the structural properties of silicon dioxide under pressure. (1990) (12)
Excited-state forces within time-dependent density-functional theory: A frequency-domain approach (2007) (12)
Bulk and surface electron states in ruthenium (1985) (12)
A new ab initio potential energy surface for H on Ru(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of H and D (1990) (12)
Real-space pseudopotential method for electron transport properties of nanoscale junctions (2006) (12)
Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping. (2012) (12)
Electronic properties of mixed-phase graphene/h-BN sheets using real-space pseudopotentials (2013) (12)
Time-dependent density functional theory calculations for the Stokes shift in hydrogenated silicon clusters (2010) (12)
First principles simulation of liquid silicon (1993) (11)
CHAPTER 3 – Ab initio Pseudopotentials and the Structural Properties of Semiconductors (1992) (11)
Accelerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting. (2020) (11)
Ab initio molecular dynamics simulations of molten AlSi alloys (2011) (11)
Theory of spintronic materials (2006) (10)
A real-space based benchmark of G0W0 calculations on GW100: effects of semi-core orbitals and orbital reordering. (2019) (10)
Introduction: Silicon in All Its Forms (2004) (10)
Electronic Structure of Clusters and Nanocrystals (2004) (10)
Photoemission spectra of deuterated silicon clusters: experiment and theory (2003) (10)
First-principles study of vibrational modes and Raman spectra in P-doped Si nanocrystals (2014) (10)
Silicon in All its Forms (2002) (10)
First principles calculation of the thermodynamic properties of silicon clusters (1998) (10)
Diagonalization methods in PARSEC (2006) (10)
Electronic and structural properties of GaAsO4 (1998) (10)
Electron states in α-quartz (SiO2) (1977) (10)
Large-scale numerical modeling of melt and solution crystal growth (2007) (10)
Using real space pseudopotentials for the electronic structure problem (2003) (10)
Adatom-adatom and adatom-surface interactions: Islands and chains of Cl on GaAs(110). (1996) (10)
Binggeli and Chelikowsky reply. (1993) (10)
Ab Initio simulations of nonstoichiometric Cd(x)Te(1-x) liquids. (2005) (9)
Switchable Ni–Mn–Ga Heusler nanocrystals (2008) (9)
Ab initio calculations for p-type doped bulk indium phosphide (2008) (9)
Comment on "Predicted modifications in the direct and indirect gaps of tetrahedral semiconductors" (1985) (9)
Role of quantum confinement and hyperfine splitting in lithium-doped ZnO nanocrystals (2008) (9)
{\it Ab initio} calculations for the photoelectron spectra of transition metal clusters (2005) (9)
Atomically Resolved Elucidation of the Electrochemical Covalent Molecular Grafting Mechanism of Single Layer Graphene (2016) (9)
An effective one-particle theory for formation energies in doping Si nanostructures (2011) (9)
Algorithms for the electronic and vibrational properties of nanocrystals (2009) (9)
Electronic surface states on the relaxed (111) surface of Ge (1977) (9)
Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials (2014) (9)
Calculated thermodynamic properties of silica polymorphs (1995) (8)
Erratum: Electronic Properties of Polymeric Surfur Nitride (Physical Review Letters) (1976) (8)
The electronic configuration of Si(111) (2 × 1) reconstructed surfaces☆ (1975) (8)
Pseudopotentials on grids: Application to the electronic, optical, and vibrational properties of silicon nanocrystals (2009) (8)
Validity of local density kinetic energy expressions for electronic structure calculations (1980) (8)
Algorithms for the evolution of electronic properties in nanocrystals (2007) (8)
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC (2020) (8)
Electronic Materials: A New Era in Materials Science (1991) (8)
Ab initio calculation of temperature effects in the optical response of open-shell sodium clusters. (2007) (8)
Kim and Chelikowsky Reply (1997) (8)
A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals. (2015) (8)
FIRST-PRINCIPLES SEARCH FOR HIGH-PRESSURE PHASES OF GAASO4 (1999) (7)
Real-space pseudopotential calculations of the ground-state and excited-state properties of the water molecule (2005) (7)
Diagrammatic separation scheme for transition-metal binary compounds (1982) (7)
Size dependence of structural stability and magnetization of nickel clusters from real-space pseudopotentials (2016) (7)
Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy. (2019) (7)
Charged dopants in semiconductor nanowires under partially periodic boundary conditions (2011) (7)
Öğüt, Chelikowsky, and Louie Reply: (1998) (7)
Semiconductors: A pillar of pure and applied physics (2015) (7)
The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods (2007) (7)
Ab initio pseudopotential-local-density description of the structural properties of small carbon clusters. (1988) (7)
Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures. (2014) (6)
Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects (2016) (6)
Ab initio calculations for the interconversion of optically active defects in amorphous silica (2006) (6)
TOTAL ENERGY METHOD FOR SOLIDS AND SOLID SURFACES (1984) (6)
First principles methods for structural trends in oxides: applications to crystalline silica (1993) (6)
Electronic structure and spin polarization of MnGaP (2004) (6)
Efficient computation of the coupling matrix in time-dependent density functional theory (2005) (6)
The Electronic and Structural Properties of Semiconductor Clusters and Nanostructures (1999) (6)
Atoms and Clusters (2006) (6)
Calculating large systems with plane waves: Is it a N3 or N2 scaling problem? (1995) (6)
Semi‐Empirical Pseudopotential Calculation for the Electronic Structure of Polymeric Sulfur Nitride (1977) (6)
Elastic and structural properties of zeolites: Sodalite and dehydrated zeolite A (1995) (5)
Introductory Quantum Mechanics with MATLAB: For Atoms, Molecules, Clusters, and Nanocrystals (2019) (5)
Real-space ab initio pseudopotential calculations for anion clusters: Fe n − ( n = 3 – 6 ) (2006) (5)
COMMENT ON : THEORETICAL SCANNING TUNNELING MICROSCOPY IMAGES OF THE AS VACANCY ON THE GAAS(110) SURFACE. AUTHORS' REPLY (1997) (5)
Discovering rare-earth-free magnetic materials through the development of a database (2020) (5)
Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations (2018) (5)
Influence of nitrogen dopants on the magnetization of Co3N clusters (2018) (5)
Real-space calculations of atomic and molecular polarizabilities using asymptotically correct exchange-correlation potentials (2010) (5)
Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images (2018) (5)
Space-Filling Curves for Real-Space Electronic Structure Calculations. (2021) (5)
Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials (2017) (5)
The melting points of intermetallic compounds (1986) (5)
Interatomic force fields for the structure of intrinsic point defects in silicon. (1991) (5)
OPTICAL EXCITATIONS IN NANOSTRUCTURES: APPLICATION OF TIME DEPENDENT DENSITY FUNCTIONAL THEORY TO Sin (n=3-10) CLUSTERS (2000) (5)
Doing materials science with a supercomputer: on the road to 1000 atom systems (1994) (5)
Atomic and Electronic Structure of Silicon Clusters at Finite Temperature (1996) (5)
Theoretical study of Cl adsorption on the GaAs(110) surface. (1994) (5)
Simulating noncontact atomic force microscopy images (2019) (5)
Pseudopotential valence charge densities in homopolar and heteropolar semiconductors (1976) (5)
Synergistic computational and experimental discovery of novel magnetic materials (2020) (5)
PANEL REPORT ON INTERFACIAL BONDING AND ADHESION. (1986) (5)
Quantum confinement and strong coulombic correlation in ZnO nanocrystals (2008) (4)
The Pseudopotential-Density Functional Method (PDFM) Applied to Nanostructures (2000) (4)
Discontinuous Galerkin Deterministic Solvers for a Boltzmann-Poisson Model of Hot Electron Transport by Averaged Empirical Pseudopotential Band Structures (2015) (4)
Accelerating the discovery of novel magnetic materials using machine learning-guided adaptive feedback. (2022) (4)
Quasiparticle energies and dielectric functions of diamond polytypes (2017) (4)
The role of self-purification and the electronic structure of magnetically doped semiconductor nanocrystals (2006) (4)
Real-space pseudopotential method for calculating magnetocrystalline anisotropy (2018) (4)
Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms (2019) (4)
Shell-wise Mackay transformation in iron nano-clusters (2007) (4)
First-principles calculations of Raman spectra in Li-doped Si nanocrystals (2016) (4)
Electrons in Semiconductors: Empirical and ab initio Pseudopotential Theories (2011) (4)
Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials (2014) (4)
On the Preconditioning Function Used in Planewave DFT Calculations and its Generalization (2015) (4)
Edge-sharing tetrahedra: Precursors of the E'γ defects in amorphous silica (2003) (3)
Pseudopotential approaches to the structural energies of crystalline solids and solid surfaces (1987) (3)
IV–VI Semiconductors (1988) (3)
Interaction range of P-dopants in Si[110] nanowires: determining the nondegenerate limit. (2014) (3)
Real-space pseudopotential method for computing the vibrational Stark effect. (2016) (3)
n-type doping via avoiding the stabilization of DX centers in InP quantum dots (2010) (3)
Atomic and electronic structure of germanium clusters at finite temperature using finite difference methods (1995) (3)
Doping efficiency in n-type InP nanowires (2013) (3)
Chemical and steric effects in simulating noncontact atomic force microscopy images of organic molecules on a Cu (111) substrate (2020) (3)
Hyperfine splitting of partially ionized Li donors in ZnO nanocrystals (2008) (3)
Structural evolution of the Pb/Si(111) interface with metal overlayer thickness (2015) (3)
Why silicon is the benchmark (2002) (3)
An effective capacitance model for computing the electronic properties of charged defects in crystals (2014) (3)
Erratum: “Ab initio structures and polarizabilities of sodium clusters” [J. Chem. Phys. 115, 4322 (2001)] (2001) (3)
Ge cluster formation with monolayer and submonolayer coverages on the GaAs(110) surface (1994) (3)
Confinement effects in the optical properties of semiconductor nanocrystals (2006) (3)
Modeling the properties of quartz with clusters (1998) (3)
Optical Properties of Nanocrystals (2002) (2)
Role of atomic coordination on superconducting properties of boron-doped amorphous carbon (2019) (2)
33rd International Conference on the Physics of Semiconductors (2016) (2)
Real-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals. (2016) (2)
Roadmap on Electronic Structure Codes in the Exascale Era (2022) (2)
Metastable B-doped FeNi compounds for permanent magnets without rare earths (2020) (2)
Accuracy of Partial Core Corrections Using Fourier Transforms in Pseudopotential-Density Functional Theory. (2018) (2)
Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem (2011) (2)
Empirical Pseudopotentials for Semiconductors (1996) (2)
Structural stability of crystalline compounds. (1985) (2)
Parallel Solution of Eigenvalue Problems in Electronic Structure Calculations (1997) (2)
Real-space pseudopotential calculations for graphene dots embedded in hexagonal boron nitride (2012) (2)
Calculated valence band density of states and reflectivity for ZnSe (1974) (2)
The electronic and structural properties of SnO$_{2}$ nanoparticles doped with antimony and fluorine (2014) (2)
Predicting the Properties of Semiconductor Clusters (1999) (2)
Metal-insulator transition and the stability of rocksalt and zinc-blende crystal structures. (1986) (2)
Simulation of silicon clusters from “quantum” Langevin molecular dynamics (1993) (2)
Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy. (2021) (2)
Extending the Scale with Real-Space Methods for the Electronic Structure Problem (2020) (2)
Quantum algorithms for predicting the properties of complex materials (2012) (2)
Heavy boron doping in superconducting carbon materials (2020) (2)
Pinned Magnetic Impurity Levels in Doped Quantum Dots (2006) (2)
Phase transitions in quartz near the amorphization transformation. (1997) (1)
Simulating Semiconductor Liquids with Ab Initio Pseudopotentials and Quantum Forces (2003) (1)
Optical and Electronic Spectra of Semiconductors (1988) (1)
Doping Nanocrystals and the Role of Quantum Confinement (2007) (1)
Simulating Liquid GeTe (2006) (1)
Using silicon to understand silicon: Doping of nanostructures (2005) (1)
Optical absorption and electronic excitations in hydrogenated silicon clusters (1999) (1)
STRUCTURE OF $Si_{n}$ CLUSTER ANIONS: COMPARISON OF THEORY AND EXPERIMENT (2000) (1)
PARALLEL METHODS AND TOOLS (2000) (1)
The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations. (2018) (1)
Efficient n-type doping of zinc-blende III-V semiconductor quantum dots (2010) (1)
Elastic Instabilities and Amorphization of Crystalline Silica Under Pressure (1992) (1)
GW Calculations of Materials on the Intel Xeon-Phi Architecture (2016) (1)
Acknowledgment of Guest Editors, 2019 (2019) (1)
Simulation of Non-contact Atomic Force Microscopy for Structural Analysis (2011) (1)
Abstract: The (110) surface of GaAs (1979) (1)
Nonclassical origin of the rocksalt-cesium chloride structural transition. (1987) (1)
The structural properties of silica using classical and quantum interatomic forces (1996) (1)
Wurtzite Structure Semiconductors (1988) (1)
Ab initio molecular dynamics simulations of molten Al$_{1-x}$Si$_{x}$ alloys (2010) (1)
Optical Properties of Silicon Nanocrystals: A First Principles Study (1999) (1)
Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides (2022) (1)
Is simulated ‘‘amorphous’’ silica really amorphous? (1994) (1)
Structural properties of alpha-berlinite (AlPO4) Sample: V = 72.50, theoretical (1998) (1)
Linear optical absorption in silicon and GaAs nanocrystals (2006) (0)
Ab initio calculation of Stokes shifts of hydrogenated silicon clusters (2009) (0)
The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces (2015) (0)
Defect induced magnetism in semiconductor nanostructures (2009) (0)
Aneesur Rahman Prize for Computational Physics Lecture: Addressing Dirac's Challenge (2013) (0)
New pressure induced phase in silica (1997) (0)
Hybrid MPI/OpenMP First Principles Materials Science Codes for Intel Xeon Phi (MIC) based HPC: The Petascale and Beyond (2015) (0)
Diamond and Zinc-Blende Structure Semiconductors (1989) (0)
A Brief Introduction to the Truncated Eigenfermion Decomposition (2009) (0)
Preliminary results in data mining for materials (2012) (0)
Superconductiviy in Boron-doped Amorphous Carbon (2018) (0)
Ab Initio Pseudopotential Methods for Oxides: α-Quartz Near the Amorphous Transition (1996) (0)
Multidimensional nanoscale materials from fused quantum dots (2011) (0)
Scalable real space pseudopotential density functional codes for materials in the exascale regime (2016) (0)
Nanostructures, Electronic Structure of (2005) (0)
Low-dimensional materials at the nanoscale: Overview (2020) (0)
Erratum: Electron charge densities at conduction-band edges of semiconductors (1987) (0)
Correction to "Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy". (2021) (0)
The Role of Vacancies on the Doping in Silicon Nanocrystals (2009) (0)
High Performance Computing for Large Systems: Using Real Space Pseudopotentials for Metal-Semiconductor Interfaces (2014) (0)
Classical Potentials for Covalent Solids and Clusters: Application to Silicon and Silicon Dioxide (1990) (0)
Publisher’s Note: Efficient First-Principles Simulation of Noncontact Atomic Force Microscopy for Structural Analysis [Phys. Rev. Lett.102, 176101 (2009)] (2009) (0)
Local electronic structure of atomically-precise graphene nanoribbon heterojunctions (2017) (0)
Raman spectra calculations for nanostructures using \textit{ab initio} real-space methods (2015) (0)
Out-of-plane polarization and topological magnetic vortices in multiferroic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>CrPSe</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math> (2022) (0)
Speeding up real-space based first-principles methods for excited-states properties using interpolative separable density fitting (2020) (0)
Real-space methods for calculating the electronic response of 2D materials (2015) (0)
3.2 Timings for an Easy Problem 3.3 Timings for a Diicult Problem 2.1 a Coarse Grain Interface (1999) (0)
First-principles AFM image simulation with frozen density embedding theory (2016) (0)
Optical properties of silicon nanocrystals (2000) (0)
Chelikowsky replies. (1992) (0)
Current and Emergent Materials: Applications (2018) (0)
Theoretical study of vibrations and Raman spectra in pristine and P-doped Si nanocrystals (2010) (0)
Quasiparticle energies and optical excitations of 3C-SiC divacancy from <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W< (2022) (0)
A parallel eigensolver: Using spectrum slicing method to solve the KohnSham problem for large systems (2018) (0)
Emergence of Functionalized Properties in Semiconductor Nanostructures (2020) (0)
Comment on 'Quantum confinement and optical gaps in Sinanocrystals' (1999) (0)
Optimizing GW for Petascale HPC and Beyond (2014) (0)
Theory of the electronic and structural properties of solid state oxides. Progress report, [July 1, 1992--June 30, 1993] (1993) (0)
Triatomic, Layer, Chain, and Amorphous Models (1989) (0)
Adaptive molecular dynamics for long time-scale simulations (2017) (0)
SYMPOSIUM B Computational Approaches to Predicting the Optical Properties of Materials Chairs (1999) (0)
A new Laplacian representation for real-space calculations of general periodic and partially periodic systems (2009) (0)
Electronic structure of molecules, solids, and solid surfaces (1975) (0)
EFFECT OF EXCITING-RADIATION PHOTON ENERGY ON ROENTGENOLUMINESCENCE SPECTRUM OF CRYSTAL PHOSPHORS (1980) (0)
Low Energy Probes of Semiconductors (1988) (0)
\textit{Ab initio} molecular dynamics simulations of the static, dynamic and electronic properties of liquid lead (2008) (0)
Improved forces and nonlocal operators using high- order integration (2015) (0)
{\em Ab Initio} Study of Atomic and Molecular Polarizabi-lities (2009) (0)
A Real Space Approach to Si Quantum Dots (1997) (0)
Abstract Submitted for the MAR16 Meeting of The American Physical Society Fast molecular dynamics simulations using high-order forces and nonlocal operators in real space1 GRADY SCHOFIELD, N. SCOTT BOB- BITT, (2016) (0)
On Complex Preconditioning for the solution of the Kohn-Sham Equation for Molecular Transport ∗ (2007) (0)
Observation of electron orbital signatures of single atoms within metal-phthalocyanines using atomic force microscopy (2023) (0)
Investigation of surface reconstructions in [110] Ge nano-wires. (2007) (0)
Co-doping of Boron and Phosphorus in Silicon Nanoclusters (2008) (0)
Fast molecular dynamics simulations using high-order forces and nonlocal operators in real space (2016) (0)
Scalable Methods for Electronic Excitations and Optical Responses in Nanostructures: Mathematics to Algorithms to Observables (2009) (0)
Publisher's Note: Electronic structure of Si ( 001 ) − c ( 4 × 2 ) analyzed by scanning tunneling spectroscopy and ab initio simulations [Phys. Rev. B 73 , 035330 (2006)] (2006) (0)
Defects at the Nanoscale: The Role of Quantum Confinement and Dimensionality (2010) (0)
Comparison of TDLDA and GW-Bethe-Salpeter Methods for Optical Excitations in Noble Metal Clusters (2006) (0)
A tight-binding molecular dynamics study of the equilibrium structures of small Si clusters (2016) (0)
Abinitiostudyoftheelectronicandatomicstructureofthe wolframite-typeZnWO 4 (2009) (0)
Magnetism and superconductivity in amorphous carobn (2019) (0)
Simulated imaging of intermolecular bonds using high throughput real-space density functional calculations (2015) (0)
Understanding the Interfacial Dipole Field at the CuPc/C60 Interface: theory and experiments . (2012) (0)
Application of Hybrid Functionals to Semiconductor Surfaces (2009) (0)
ELECTRONIC STRUCTURE OF PARTIAL DISLOCATIONS IN SILICON. (1985) (0)
Ab initio calculations for the electronic properties of III-V semiconductor nanowires (2005) (0)
Raman spectra calculations for Si-Ge core-shell nanocrystals using \textit{ab initio} real-space methods (2016) (0)
Preface to Special Topic: Selected Contributions to the 32nd International Conference on the Physics of Semiconductors, Austin, 2014 (2015) (0)
Dopant binding energies in P-doped Ge[110] nanowires using a real-space pseudopotential approach (2014) (0)
ENERGY DENSITY FUNCTIONAL PSEUDOPOTENTIAL APPROACH. (1980) (0)
Electronic couplings in organic/ZnO hybrid structures for photovoltaics (2010) (0)
Magnetic iron-cobalt silicides discovered using machine-learning (2023) (0)
Chalcopyrite Structure Semiconductors (1989) (0)
Theoretical Study of Electron Transport across Carbon Nanotube Junctions Decorated with Au Nanoparticles (2009) (0)
Theoretical Concepts and Methods (1988) (0)
Shining a Light on Semiconductors (2005) (0)
Excited calculations of large scale multiwalled nanotubes using real-space pseudopotential methods (2015) (0)
Expediting Solutions for the Electronic Structure of Large Systems: A Spectrum Slicing Algorithm (2012) (0)
Real space pseudopotential calculations for the Raman spectra of doped Si and C nanostructures (2019) (0)
Response Functions and Density of States (1989) (0)
SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION FOR THE GaAs (110) SURFACE (1975) (0)
Answering Dirac's Challenge: Practical Quantum Mechanics for Materials (2012) (0)
Improved Molecular Dynamics Calculations using High-Order Forces in Real Space Density Functional Theory (2018) (0)
Symmetry considerations for semiconductor nanocrystals (2006) (0)
Mechanical properties of Ge nanowire (2012) (0)
Quantum confined Schottky barriers: Tuning the Schottky-Mott and Bardeen Limits (2012) (0)
Abstract Submitted for the MAR09 Meeting of The American Physical Society Quantum confinement in P-doped Si[110] nanowires1 (2012) (0)
FINAL REPORT: Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables (2013) (0)
B 99 , 075203 ( 2019 ) Insulating titanium oxynitride for visible light photocatalysis (2019) (0)
Tools for Predicting the Properties of Nanomaterials (2010) (0)
Effect of nitrogen substitution on the magnetic property of cobalt clusters (2017) (0)
Algorithms for defects in nanostructures (2007) (0)
Ab initio calculations of surface effects on Raman spectra of BP-codoped Si nanocrystals (2017) (0)
Planning the next generation of density functional codes (2014) (0)
Preface: phys. stat. sol. (b) 243/9 (2006) (0)
OPTICAL GAPS AND SCREENING IN QUANTUM DOTS (1998) (0)
Charge-Transfer Gap Closure in Transition-Metal Halides under Pressure (2007) (0)
Ab initio molecular dynamics simulations using a Chebyshev-filtered subspace iteration technique for modeling amorphous silicon dioxide (2011) (0)
Quantum confinement in P doped Si nanowires and nanofilms (2010) (0)
Low dimensional materials at the nanoscale: Overview (2019) (0)
A Robust Spectrum Slicing Method Applied to the Kohn-Sham Equation for the Liquid/Solid Silicon Interface (2011) (0)
Parallel Solution of Equations for the Electronic Structure of Matter (1999) (0)
Size Effects in Dye-Sensitized TiO$_{2}$ Clusters (2014) (0)
The role of crystal structure on magnetocrystalline anisotropy in non-cubic YCo 5 and ZrCo 5 compounds (2018) (0)
\textit{Ab initio} calculations for the electronic properties of zinc-doped indium phosphide nanowires (2008) (0)
Oxygen vacancies in monoclinic hafnia (2010) (0)
Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe$_3$ (2022) (0)
Density-functional calculation of the structures, binding energies, and photoelecton spectra of vanadium clusters (2004) (0)
Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions (2015) (0)
Dielectric screening and vacancy formation for large neutral and charged <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Si</mml:mi></mml:mrow><mml:mi>n</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mi>m</mml:mi></ (2022) (0)
Advances in Real Space Methods to Solve the Kohn-Sham Equation (2017) (0)
FINAL REPORT DOE Grant: DE-FG02-89ER45391 (2009) (0)
Scalable real space pseudopotential-density functional codes for materials applications (2015) (0)
Real-space Methods for Calculating Excited-states Properties of Nanoscale Systems: The NanoGW Package (2018) (0)
Ab Initio Calculations for Large Dielectric Matrices of Con ned Systems (0)
Efficient $n$-type doping of zinc-blende III-V semiconductor nanowires (2014) (0)
Evolution of Magnetic Moments in Cobalt and Nickel Clusters (2016) (0)
From facets to facets: how does work function vary over a gold nanocluster? (2016) (0)
Chapter 4 Structure and Electronic Properties of Complex Materials: Clusters, Liquids and Nanocrystals (2006) (0)
Size-dependence of electronic and optical properties of armchair graphene nanoislands (2011) (0)
Investigation of the optical gap in Ge nanowires. (2006) (0)
Ab initio molecular dynamics simulations of liquid CdTe: electrical conductivity and optical properties. (1998) (0)
Charge transition levels of oxygen vacancies in monoclinic hafnia (2011) (0)
Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials] (2014) (0)
Optical Spectra and Excitonic Effect of Nanostructured Materials (2005) (0)
The Truncated Eigenfermion Decomposition applied to the Hubbard model (2010) (0)
Role of oxygen-related defects in hafnia (2012) (0)
Solving the electronic structure problem for over 100,000 atoms in real-space (2023) (0)
First-principles calculation of optical excitations in azobenzene (C$_{12}$H$_{10}$N$_2$) (2005) (0)
Spectrum slicing methods to solve the Kohn-Sham problem (2010) (0)
First Principles Real-Space GW+BSE Calculations for Confined Systems (2014) (0)
Electronic and Structural Properties of Graphene Dots in h-BN (2012) (0)
Scaling the Force Calculations of the Real Space Pseudopotential DFT solver PARSEC on Haswell and KNL systems (2018) (0)
Quantum confinement in P-doped Si[110] nanowires (2009) (0)
Theory of the electronic and structural properties of solid state oxides (1990) (0)
Simulated non-contact atomic force microscopy for polycyclic aromatic hydrocarbons (2014) (0)
The Stability , Electronic Structure , and Optical Absorption of Boron-nitride Diamondoids from First-principles Calculations (2018) (0)
The origin of the pseudopotential density functional method. Perspective on “Microscopic theory of phase transformation and lattice dynamics of Si” (2000) (0)
Real-space pseudopotential method for charge and spin transport properties of nanoscale junctions (2007) (0)
Using Silicon to Understand Silicon (2009) (0)
Simulating Stm Images for the Gaas (110) Surface (1997) (0)
Transport in Carbon Nanotube Junctions (2008) (0)
Ab-inito calculation of energy level alignment and vacuum level shift at CuPc/C60 interfaces (2012) (0)
Simulations of atomic force microscopy image “flickering” on a doped Si (111) 7x7 surface using real-space pseudopotential calculations. (2018) (0)
Ab initio calculations for the photoelectron spectra of iron clusters (2006) (0)
Chapter 1:Algorithms for Predicting the Physical Properties of Nanocrystals and Large Clusters (2011) (0)
Nanocrystals, Nanowires and the Role of Quantum Confinement (2006) (0)
IIIb-3 orientation dependence of impact ionization by electrons and holes in GaAs (1977) (0)
Bond-resolved scanning tunneling microscopy (BRSTM) (2017) (0)
Abstract Submitted for the MAR13 Meeting of The American Physical Society Simulated non-contact atomic force microscopy based on real space pseudopotentials and density functional theory (2013) (0)
Title of Talk: Excited states of organic solids and interfaces with ab initio manybody perturbation theory (2016) (0)
B-P codopant effects on Raman spectra of Si nanocrystals using real space pseudopotentials (2019) (0)
Computational Theory Applied to Nanostructures (Final Report) (2023) (0)
The Atomistic Structure of Silicon Clusters and Crystals: From the Finite to the Infinite (1989) (0)
Ab initio molecular dynamics simulations of liquid CdTe. (1997) (0)
Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993 (1993) (0)
Magnetization of iron clusters from first-principles calculations (2006) (0)
Self-purification in semiconductor nanostructures (2007) (0)
Magnetic properties of ternary and quaternary transition metal nanoclusters (2015) (0)
Quantum Confinement and Non-Magnetic-Doped Dilute Magnetic Semiconductors (2008) (0)
Role of carbon in modifying the properties of superconducting hydrogen sulfide (2022) (0)
Quantum confinement and stability across the Pb/Si(111) junction (2010) (0)
\textit{Ab initio} simulations of subatomic resolution images in noncontact atomic force microscopy (2015) (0)
First principles study of coulombic correlation effect on lithium doped zinc oxide nanocrystals (2007) (0)
Size-dependent properties of Ga- and Al-doped zinc oxide nanocrystals (2014) (0)
Structural and electronic properties of CdSe and CdS nanocrystals. (2000) (0)
Silicon Nanocrystals: Quantum Confinement (2014) (0)
High Energy Probes of Semiconductors: X-Rays (1988) (0)
Ab initio Calculations for the Optical Properties of Nanocrystalline Silicon. (2000) (0)
Quasiparticle gaps and self-energy corrections in Si quantum dots. (1997) (0)
3 0 M ar 2 01 8 Magnetism in amorphous carbon (2018) (0)
Chebyshev-filtered subspace iteration method free of sparse diagonalization for DFT calculations (2014) (0)
Comparison of algorithms for time-dependent density functional theory. (2001) (0)
Real-space numerical grid methods: The next generation of electronic structure codes (2019) (0)
Tip relaxation in atomic force microscopy imaging simulations to resolve intermolecular bonds (2016) (0)
What is the work function of a small nanocrystal (2015) (0)
Investigation of the structure and properties of vacancies in Si and Ge nano-crystals by \textit{ab initio} methods (2007) (0)
Real-space pseudopotential methods for calculating the vibrational Stark tuning rate (2016) (0)
Cluster Structure Selection Based on High Vertical Electron Affinity: The Case of TiO 2 Clusters (2012) (0)

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