Xavier Gonze

Q: What Schools Are Affiliated With Xavier Gonze

Xavier Gonze is affiliated with the following schools: Université catholique de Louvain, University of California, Berkeley, Skolkovo Institute of Science and Technology, Stanford University, Cornell University

Xavier Gonze's AcademicInfluence.com Rankings

Xavier Gonze

Computer Science

#4683

World Rank

#4942

Historical Rank

Computational Linguistics

#500

World Rank

#508

Historical Rank

Machine Learning

#1000

World Rank

#1015

Historical Rank

Artificial Intelligence

#1222

World Rank

#1244

Historical Rank

computer-science Degrees

Download Badge

Computer Science

Xavier Gonze's Degrees

PhD Computer Science Stanford University
Masters Computer Science University of California, Berkeley
Bachelors Computer Science University of California, Berkeley

Similar Degrees You Can Earn

Why Is Xavier Gonze Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Xavier Gonze'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

First-principles computation of material properties: the ABINIT software project (2002) (2339)
ABINIT: First-principles approach to material and nanosystem properties (2009) (2043)
Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory (1997) (1918)
Reproducibility in density functional theory calculations of solids (2016) (976)
A brief introduction to the ABINIT software package (2005) (969)
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017) (771)
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm (1997) (756)
Recent developments in the ABINIT software package (2016) (576)
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure (2008) (418)
Adiabatic density-functional perturbation theory. (1995) (405)
Dynamical atomic charges: The case of ABO(3) compounds (1998) (383)
Identification and design principles of low hole effective mass p-type transparent conducting oxides (2013) (335)
Energetics of negatively curved graphitic carbon (1992) (313)
Analysis of separable potentials. (1991) (300)
Dielectric tensor, effective charges, and phonons in alpha -quartz by variational density-functional perturbation theory. (1992) (283)
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series. (1994) (272)
Density-functional approach to nonlinear-response coefficients of solids. (1989) (259)
Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 alpha -quartz and stishovite. (1995) (243)
First-principles study of the electronic properties of graphite. (1991) (243)
The Abinit project: Impact, environment and recent developments (2020) (241)
Perturbation expansion of variational principles at arbitrary order. (1995) (236)
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory (2004) (208)
First-principles study of the electronic properties of simple hexagonal graphite. (1992) (189)
Incipient Metals: Functional Materials with a Unique Bonding Mechanism (2017) (181)
Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. (1996) (176)
First-principles study of the stacking effect on the electronic properties of graphite(s) (1994) (175)
Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem (2002) (171)
Describing static correlation in bond dissociation by Kohn-Sham density functional theory. (2004) (166)
Berry-phase treatment of the homogeneous electric field perturbation in insulators (2001) (164)
Graphite Interplanar Bonding: Electronic Delocalization and van der Waals Interaction (1994) (164)
Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles (2013) (153)
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field. (1995) (153)
Interatomic force constants from first principles: The case of alpha -quartz. (1994) (149)
Lattice dynamics and dielectric properties of incipient ferroelectric TiO2 rutile. (1994) (147)
Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems (2008) (143)
Relationship of Kohn-Sham eigenvalues to excitation energies (1998) (137)
First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (2004) (125)
ABINIT: Overview and focus on selected capabilities. (2020) (124)
How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis (2014) (115)
First-principles study of dynamical and dielectric properties of tetragonal zirconia (2001) (114)
Exciton-plasmon States in nanoscale materials: breakdown of the Tamm-Dancoff approximation. (2008) (113)
Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. (2003) (112)
Temperature dependence of the electronic structure of semiconductors and insulators. (2015) (112)
First-principles molecular-dynamics study of the (0001) alpha-quartz surface (2000) (111)
Tight-binding model for the electronic properties of simple hexagonal graphite. (1991) (110)
First-principles study of As, Sb, and Bi electronic properties. (1990) (109)
Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features. (1994) (108)
First-principles study of graphite monofluoride (CF)n. (1993) (107)
Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure (1997) (107)
High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening (2014) (103)
Band offsets at the Si/SiO2 interface from many-body perturbation theory. (2008) (102)
Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy. (2016) (102)
High-throughput density-functional perturbation theory phonons for inorganic materials (2018) (101)
Ghost states for separable, norm-conserving, Iab initioP pseudopotentials. (1990) (100)
Many-Body Effects on the Zero-Point Renormalization of the Band Structure (2014) (99)
Statistical Analysis of Coordination Environments in Oxides (2017) (98)
First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se (2005) (96)
First-Principles Study of Carbon Nanotube Solid-State Packings (1995) (86)
First-principles study of the electro-optic effect in ferroelectric oxides. (2003) (83)
First-principles study of structural, electronic, dynamical, and dielectric properties of zircon (2001) (78)
When Density Functional Approximations Meet Iron Oxides. (2016) (77)
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure (2015) (74)
Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems (1997) (73)
First-principle studies of the lattice dynamics of crystals, and related properties (2005) (72)
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo (2013) (71)
First-principles study of titanium dioxide: Rutile and anatase (2000) (70)
AB initio phonon dispersion curves and interatomic force constants of barium titanate (1997) (69)
G 0 W 0 band gap of ZnO: Effects of plasmon-pole models (2011) (68)
Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory (2013) (67)
Theoretical approaches to the temperature and zero‐point motion effects on the electronic band structure (2011) (64)
Dielectric constants of Zr silicates: a first-principles study. (2002) (62)
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation (2014) (61)
First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001)α-quartz surface (2004) (59)
Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework (2003) (57)
The ABINIT software project (2001) (57)
Coulomb interaction and ferroelectric instability of BaTiO3 (1996) (56)
First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2 (2003) (54)
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap (2020) (54)
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. (1995) (53)
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fr\"ohlich polaron (2017) (50)
Density-Functional Theory of Polar Insulators (1996) (49)
Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles (2016) (47)
Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory (1999) (46)
0 O ct 2 01 7 The P seudo D ojo : Training and grading a 85 element optimized norm-conserving pseudopotential table (2017) (46)
Coupled QCD sum rules for hybrid mesons (1987) (45)
First-principles characterization of the four phases of barium titanate (1999) (44)
Lattice properties of PbX (X=S, Se, Te): Experimental studies and ab initio calculations including spin-orbit effects (2008) (44)
Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density fun (2008) (43)
Strong Electron-phonon Coupling From Thermal-conductivity Measurements in a Yba2cu3o7-type Superconducting Compound (1987) (42)
Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead (2008) (41)
Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. (1996) (41)
Long-range Coulomb interaction in ZrO2 (1998) (41)
Interatomic force constants including the DFT-D dispersion contribution (2016) (41)
Band-gap energy in the random-phase approximation to density-functional theory (2004) (40)
Lattice dynamics and dielectric properties of SiO2 stishovite. (1994) (40)
Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems (2011) (39)
Lattice dynamics and specific heat of α -GeTe : Theoretical and experimental study (2008) (39)
Band structure tunability in MoS2 under interlayer compression: A DFT and GW study (2013) (39)
Generalized gradient approximations to density functional theory: comparison with exact results (1996) (39)
First-principles study of vibrational and dielectric properties of C3N4 polymorphs (2002) (39)
Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation (2003) (38)
Casting light on the darkening of colors in historical paintings. (2013) (37)
Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations (2017) (36)
Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. (2020) (35)
Ab initio calculations of bismuth properties, including spin–orbit coupling (1988) (35)
Lattice dynamics and ferroelectric instability of barium titanate (1997) (35)
A many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point (2015) (32)
First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification (2016) (31)
Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+‐Doped Luminescent Materials (2017) (31)
Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction (2007) (31)
Anomalously large Born effective charges in cubic WO3 (1997) (31)
First-principles study of excitonic effects in Raman intensities (2013) (31)
The Pressure-induced Ferroelastic Phase-transition of Sio2 Stishovite (1995) (30)
Electron localization: Band-by-band decomposition and application to oxides (2002) (28)
Projector augmented-wave approach to density-functional perturbation theory (2006) (28)
First-principles study of the luminescence of Eu 2 + -doped phosphors (2017) (28)
SiO2 stishovite under high pressure: Dielectric and dynamical properties and the ferroelastic phase transition (1997) (28)
Effect of the spin-orbit interaction on the thermodynamic properties of crystals: specific heat of bismuth. (2007) (27)
Thermal expansion of a YBa2Cu3O7 superconducting ceramic (1987) (27)
First principle calculations of dielectric and effective charge tensors in barium titanate (1994) (25)
Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method (2008) (25)
Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides (2017) (24)
Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures (2018) (24)
Smearing scheme for finite-temperature electronic-structure calculations (2001) (24)
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles (2020) (24)
First-principles study of lattice instabilities in BaxSr1−xTiO3 (2000) (23)
Dielectric constants and Born effective charges of TiO2 rutile. (1994) (22)
Origin of magnetism and quasiparticles properties in Cr-doped TiO2. (2013) (21)
Precise effective masses from density functional perturbation theory (2016) (21)
Vibrational and dielectric properties of the bulk transition metal dichalcogenides (2018) (21)
First-principles thermodynamical properties of semiconductors. (1990) (21)
Effects of plasmon pole models on the G0W0 electronic structure of various oxides (2012) (20)
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction (2017) (20)
Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme (2004) (20)
Band-by-band decompositions of the Born effective charges (2000) (20)
Anomalous transformations in ice VIII (2004) (20)
Phonon band structure and electron-phonon interactions in metallic nanowires (2006) (19)
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective (2017) (19)
Computed electronic and optical properties of SnO2 under compressive stress (2014) (18)
Photoelasticity of alpha-quartz from first principles (2001) (18)
Polarization vortices in germanium telluride nanoplatelets: a theoretical study. (2009) (18)
Theoretical Approach for White-LED Phosphors: from Crystal Structures to Optical Properties (2011) (18)
Effect of a magnetic field on weak localization and Coulomb interactions in acceptor graphite intercalation compounds. (1987) (17)
Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation (2005) (17)
Comment on "Total energy method from many-body formulation". (2003) (17)
Time-dependent density functional theory study of charge transfer in collisions (2012) (17)
First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4 (2016) (17)
The ETSF: An e-Infrastructure That Bridges Simulations and Experiments (2012) (16)
Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals (2005) (16)
Temperature evolution of the band gap in BiFeO3 traced by resonant Raman scattering (2015) (15)
Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts (2011) (15)
Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries (2018) (15)
Consistent treatment of charged systems within periodic boundary conditions: The projectoraugmented-wave and pseudopotential methods revisited (2014) (14)
Single and double cationization of organic molecules in SIMS (2002) (14)
A microscopic study of barium titanate (1995) (13)
First-principles characterization of the electronic and optical properties of hexagonal LiIO3 (2014) (13)
Variations on the “exact factorization” theme (2018) (13)
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene (2020) (13)
Implementation of techniques for computing optical properties in 0–3 dimensions, including a real-space cutoff, in ABINIT (2010) (13)
Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy (2000) (12)
Mechanism of metal cationization in organic SIMS (2001) (12)
Ab initiodetermination of the ground-state properties ofCa2MgSi2O7åkermanite (2003) (12)
First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties (2017) (12)
Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response (2012) (12)
Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level (2008) (12)
First-principles and experimental characterization of the electronic and optical properties of CaS and CaO (2013) (11)
Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra (2016) (11)
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies? (1998) (11)
Comment on "investigation of the correlation potential from Kohn-Sham perturbation theory". (2003) (11)
The G0W0 band gap of ZnO: effects of plasmon-pole models (2012) (10)
Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor. (2021) (10)
Scaling hypothesis for corrections to total energy and stress in plane-wave-based ab initio calculations. (1995) (9)
Lithiation properties of sp2 carbon allotropes (2018) (9)
Electronic properties of zircon and hafnon from many-body perturbation theory (2009) (9)
Ab initio study of luminescence in Ce-doped Lu2SiO5 : The role of oxygen vacancies on emission color and thermal quenching behavior (2018) (9)
Sharing electronic structure and crystallographic data with ETSF_IO (2008) (9)
Erratum: Adiabatic density-functional perturbation theory (1996) (9)
Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate (2018) (9)
Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles (2013) (8)
Density-operator theory of orbital magnetic susceptibility in periodic insulators (2011) (8)
Structural and electronic properties of Ag-Pd superlattices (2004) (8)
First-principles study of Sn 2 P 2 Se 6 ferroelectrics (2002) (8)
Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22 (2021) (7)
Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel (2007) (7)
Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application (2013) (7)
Ab initio determination of the ground-state properties of Ca2MgSi2O7 åkermanite (2003) (7)
ChemEnv: a fast and robust coordination environment identification tool (2019) (7)
Electronic structure of antimony from density-functional calculations and angle-resolved photoemission. (1991) (7)
First-principle study of materials involved in incommensurate transitions (2005) (7)
Specification of an extensible and portable file format for electronic structure and crystallographic data (2008) (7)
Ab Initio lattice dynamics and thermodynamical properties (2010) (6)
Computer simulations of cluster impacts: effects of the atomic masses of the projectile and target. (2013) (6)
Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2. (2001) (6)
Beyond the one-dimensional configuration coordinate model of photoluminescence (2019) (6)
Polarization dependence of the exchange energy (1997) (6)
Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theory comparison (2013) (6)
Vibrational and dielectric properties of monolayer transition metal dichalcogenides (2019) (6)
Demixing processes in AgPd superlattices (2009) (5)
First-principles study of crystals exhibiting an incommensurate phase transition (2001) (5)
Structural, electronic, and dynamical properties of calaverite AuTe2 under pressure (2004) (5)
Organizing Software Growth and Distributed Development: The Case of Abinit (2011) (5)
Fast diagonalisation of nonlocal pseudopotential Hamiltonians (1989) (4)
Electronic Structure of Ag-Pd heterostructures (2004) (4)
Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate (1998) (4)
First-principles study of Pb2MgTeO6: High-T cubic phase and average low-T rhombohedral phase (2002) (4)
Wannier functions approach to van der Waals interactions in ABINIT (2012) (4)
Erratum: First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (Physical Review B (2004) 69 (184301)) (2004) (4)
Design rule for the emission linewidth of Eu2+-activated phosphors (2020) (4)
Importance of Long‐Range Channel Sr Displacements for the Narrow Emission in Sr[Li2Al2O2N2]:Eu2+ Phosphor (2020) (4)
A pr 2 00 0 First-principles study of lattice instabilities in Ba x Sr 1 − x TiO 3 (2000) (4)
Interatomic Force Constants in Periodic Solids from Density Functional Perturbation Theory (1997) (3)
Role of the coulomb interaction on the ferroelectric instability of barium titanate (1996) (3)
Erratum: Titanium oxides and silicates as high‐κ dielectrics: A first‐principles investigation by G.‐M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello (2005) (3)
Modeling the dissociation and ionization of a sputtered organic molecule (2006) (3)
First-principles study of PbSiO3 alamosite (2006) (3)
Pseudopotentials Plane Waves–Projector Augmented Waves: A Primer (2004) (3)
Density-functional study of methanol adsorption on the Al(100) surface (2003) (3)
First-principles determination of the dynamical properties of Pb2MgTeO6 (2005) (3)
Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B 90 , 214304 (2014)] (2017) (3)
Fast Diagonalization of Non-local Pseudopotential Hamiltonians (1989) (2)
Variational polaron equations applied to the anisotropic Fröhlich model (2022) (2)
Parallelisation of algorithms for ab initio computation of material properties (1995) (2)
An introduction to first-principles simulations of extended systems (2003) (2)
Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach (2022) (2)
Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. (2020) (2)
Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands (2021) (2)
First principles investigation of the structural, dynamical, dielectric properties of kesterite, stannite and PMCA phases of Cu$_2$ZnSnS$_4$ (2017) (2)
Roadmap on Electronic Structure Codes in the Exascale Era (2022) (2)
Erratum: “Temperature dependence of the electronic structure of semiconductors and insulators” [J. Chem. Phys. 143, 102813 (2015)] (2017) (2)
Atomic structure of the Te/Si(100)-(2x1) surface (2005) (1)
Erratum: First-principles study of the luminescence of Eu2+ -doped phosphors [Phys. Rev. B 96 , 125132 (2017)] (2020) (1)
Band gap bowing and spectral width of Ga(1−x)InxN alloys for modelling light emitting diodes (2021) (1)
Spectroscopic signatures of nonpolarons: the case of diamond. (2022) (1)
Understanding thermal quenching of photoluminescence from first principles (2015) (1)
First‐principles calculations of K2SeO4 dielectrics (2003) (1)
Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit (2012) (1)
Ab-initio Structure of Graphite Monofluoride (cf)(n) (1994) (1)
Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands [Phys. Rev. B 104 , 235123 (2021)] (2022) (1)
First-principles study of Sn2P2Se6 ferroelectrics (2002) (1)
Photoelasticity of α-quartz from first principles (2000) (1)
Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics (2004) (1)
Phonon-limited electron mobility in Si, GaAs and GaP using plane waves and Bloch states (2020) (1)
Ab initio study of incommensurately modulated crystals (2000) (1)
The ETSF : an e-infrastructure to bridge simulation and experiment (2012) (1)
Metals at finite temperature: a modified smearing scheme (2004) (1)
Ab initio Lattice Dynamics of Pb2MgTeO6 Double Perovskite (2002) (1)
Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization (2022) (1)
First-principles characterization of Sr[Li$_2$Al$_2$O$_2$N$_2$]:Eu$^{2+}$ phosphor: insights into its narrow emission spectrum (2020) (1)
Erratum: "Density-functional approach to nonlinear-response coefficients of solids" (1991) (1)
First-principles study of high-temperature phases of K2SeO4 (2006) (1)
Efficient Trilinear Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra (2015) (0)
Testing the Abinit implementation of the temperature dependence on the electronic structure (2011) (0)
Orbital magnetism and chemical shielding in the projector augmented-wave formalism (2023) (0)
Exchange-correlation electric fields in density functional theory of insulators (1996) (0)
Effect of Spin-Orbit Interaction on the Lattice Properties of Solids: Sb and Bi (2008) (0)
Ab initio study of SiO 2 (α-quartz) surface. (1996) (0)
About Contact us My IOPscience (2009) (0)
O ct 2 00 4 Describing static correlation in bond dissociation by Kohn-Sham density functional theory (2008) (0)
Effects of plasmon pole models on the G0W0 electronic structure of various oxides (2012) (0)
N ov 1 99 6 Density-Functional Theory of Polar Insulators (1997) (0)
Supplemental Material: Origin of the Counterintuitive Dynamic Charges in the Transition Metal Dichalcogenides (2017) (0)
The ABINIT software project : density-functional theory and beyond (2002) (0)
Electron-phonon matrices and symmetries in Abinit (2013) (0)
Validation in Abinit of ZPM (2011) (0)
First-principles prediction of lattice coherency in van der Waals heterostructures (2019) (0)
Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries (2018) (0)
Validation based on electron-phonon matrix element in Abinit and PWSCF/Yambo/EPW (2012) (0)
A High-Throughput Computational Search for New Transparent Conducting Oxides (2013) (0)
First-principles study of Pb2MgTeO6 perovskite (2001) (0)
Successes and problems of verification and validation: electron-phonon and pseudopotentials comparisons (2012) (0)
Accelerating materials discovery with ab initio methods through high-throughput and data mining (2013) (0)
Validation of the zero-point motion calculations and many-body effects in diamond (2013) (0)
Interplay between the electronic and dynamical properties of barium titanate (1998) (0)
On the merging of DF(P)T and Many-Body Perturbation theory: a practical scheme (2013) (0)
Preparation of superconducting wires of the compound YBa2Cu3O6,5+x (1987) (0)
First-principles investigation of CZTS Raman spectra (2022) (0)
Ab initio lattice dynamics of Pb/sub 2/MgTeO/sub 6/ double perovskite (2002) (0)
Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison (2013) (0)
Separation of the exchange-correlation potential into exchange plus correlation using an optimized effective potential approach: comparison with approximate density- and orbital-dependent functionals. (1997) (0)
First-principles Study of Resonant Raman Scattering Including Exciton-Phonon Interaction (2016) (0)
Excitonic effects in Raman intensities : an ab initio study (2013) (0)
Phonon band structure and interatomic force constants of barium titanate (1997) (0)
Improvements of STM calculations and kinetic energy density implementation in ABINIT. (2009) (0)
Vibrations in the Flat Land- A Study of the Vibrational Properties of the Transition-Metal Dichalcogenides (2016) (0)
First-principles studies of phase transitions at high pressure in SiO2 (2002) (0)
What is the G$^{0}$W$^{0}$ band gap of ZnO? (2011) (0)
Identification and design of novel p-type Transparent Conducting Oxides through high-throughput computing (2013) (0)
Thermal properties and electron-phonon interactions in a YBa2Cu307- superconducting compound (1987) (0)
Polarization Patterns In GeTe From Bulk To Ferroelectric Nanoclusters (2009) (0)
Temperature dependence in Abinit (2014) (0)
A ManyBody approach to the electronphonon problem based on a rigorous merging with DensityFunctional and DensityFunctional Perturbation Theory (2014) (0)
The free software project for atomic-scale simulations (2004) (0)
Ab initio and experimental study of the optical properties of alkaline-earth chalcogenide (2012) (0)
TheAbinitproject: Impact, environment and recent developments (2020) (0)
Update on the Abinit GUI (2014) (0)
9th international ABINIT developer workshop (2019) (0)
AbinitGUI : what's up, doc ? (2015) (0)
First-Principles Study of Frequency-Dependent Resonant Raman Scattering (2016) (0)
Dependence of the electronic transport on the microstructure in annealed Bi thin films (2013) (0)
Author index (2004) (0)
The fundamental state of poly(ethylene terephthalate) and its interaction with evaporated aluminum (2020) (0)
First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects (2014) (0)
Role of the macroscopic polarization in the Kohn-Sham theory of periodic systems (1998) (0)
The role of electron-phonon coupling on optoelectronic properties of crystalline naphthalene from first principles (2018) (0)
The formation of singly and doubly cationized oligomers in SIMS (2003) (0)
Validation of calculations based on electron-phonon matrix element in Abinit and PWSCF/Yambo (2013) (0)
Generalized Fröhlich model vs accurate first-principles: zero-point renormalisation in polar semiconductors and insulators. (2019) (0)
Band gap renormalization and temperature dependence of acene crystals: the case of naphthalene (2017) (0)
Counterintuitive Dynamic Charge in Transition Metal Dichalcogenides and structural change of their heterostructures (2018) (0)
Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon[ Phys. Rev. B 63, 104305 (2001)] (2004) (0)
Reliability of the Tran-Blaha functional in predicting band gaps and widths (2013) (0)
First-principles study of frequency-dependent Resonant Raman Scattering in solids (2015) (0)
First principles prediction of 2D lattice coherency in van der Waals heterostructures (2019) (0)
Frequency dependent Raman spectrum of silicon from first principles (2012) (0)
Accurate effective masses from first principles (2015) (0)
First-principles computation of the Born effective charges and their band-by-band decomposition (1998) (0)
Bethe-Salpeter methodology and resonant Raman spectroscopy (2013) (0)
Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT (2008) (0)
DFPT approach to the temperature dependence of electronic band energies (2010) (0)
Computation of phonon spectra from density-functional perturbation theory in the projector augmented-wave approach (2009) (0)
Ab lnitio Calculations of Bismuth Properties, Including S pi n- 0 r b i t Cou pl i ng * (1988) (0)
Impurity Magnetostriction in Narrow-gap Semiconductors (1985) (0)
The fundamental state of poly(ethylene terephthalate) and its interaction with aluminum (2001) (0)
Kinked silicon nanowires-based electrode configuration for lithium-ion batteries (2017) (0)
MBPT calculations with ABINIT (2014) (0)
High-pressure isosymmetrical phase transition in calaverite (2004) (0)
Towards high-throughput ab initio calculations using ABINIT (2013) (0)
Highthroughput computational search for high mobility transparent conducting oxides (2015) (0)
Accurate quantum–mechanical evaluation of the electric polarization of periodic solids using a multi-step method (2012) (0)
Electronic Properties of Functionalized Diamanes for Field-Emission Displays (2023) (0)
MATERIALS 2 , 085408 ( 2018 ) Lithiation properties of sp 2 carbon allotropes (2018) (0)
First-principles calculation of Ce 3+ /Eu 2+ -doped phosphors: optical properties prediction (2017) (0)
Identification of a New High Mobility P-Type Transparent Perovskite Oxide through High-Throughput Computational Screening (2015) (0)
Physico-Chemical and microstructural characterization of YBa2Cu3O6,5+x and EuBa2Cu3O6.5+x by XPS, X ray diffraction and Mössbauer spectroscopy (1987) (0)
Identification of Low Hole Effective Mass Novel p-type Transparent Conducting Oxides by High-Throughput Computing (2013) (0)
First-principles study of second-order Resonance Raman scattering of silicon (2015) (0)
How to design low hole effective mass p-type transparent conducting oxides? A high-throughput computational analysis (2013) (0)
First-principle approach to the temperature dependence of electronic energies (2011) (0)
Finding low hole effective mass p-type Transparent Conducting Oxides through high-throughput computing (2013) (0)
The Aluminium/Poly (ethylene terephthalate) interface: A density functional theory study. (1998) (0)
First-principle study of phosphors for white-LED applications : Stokes shift, emission linewidth and thermal quenching. (2019) (0)
Electronic structure of Eu-doped Ba-Si oxynitrides for w-LED application (2014) (0)
Experimental and theoretical investigation of the Te/Si(100)-(2x1) surface: a precursor to the growth of a CdTe on Si(100) (2001) (0)
Paving the way towards Abinit 8 in the post-Moore’s law era (2013) (0)
Optical properties of tin dioxide : a PAW approach (2011) (0)
Highthroughput computational search for high mobility p and n-type transparent oxides (2015) (0)
Identification and design of low hole effective mass p-type transparent conducting oxides through high-throughput computing (2014) (0)
Density-Polarization Functional Theory (1998) (0)
Transition metal oxides and silicates as high-κ dielectrics: a first-principles investigation (2003) (0)
Van der Waals interactions based on maximally localized Wannier functions in ABINIT (2012) (0)
First-principle study of phosphors for white-LED applications : absorption and emission energies for Ce- and Eu-doped hosts. (2017) (0)
Finding the lowest electron effective mass oxides through high-throughput computing (2014) (0)
First-principles study of structural, electronic, dynamical, and dielectric properties of zirconium silicates (2001) (0)
High-throughput analysis of Fr\"ohlich-type polaron models (2022) (0)
First-principle study of paraelectric and ferroelectric CsH 2 PO 4 including dispersion forces : stability and related vibrational , dielectric and elastic properties (2018) (0)
High-throughput ab initio computations for materials discovery and the Materials project Database (2012) (0)
M ay 2 00 8 Dynamical , dielectric , and elastic properties of GeTe (2008) (0)
Localization tensor and Born effective charges in complex materials: applications to ferroelectric oxides and skutterudites (2003) (0)
Ab Initio Calculation of Phonons, Effective Charges, and Dielectric Tensor in α -Quartz (1993) (0)
CZTS Raman spectra beyond kesterite: a first-principles study (2021) (0)
Many-body effects on the zero-point renormalization of diamond: a frozen-phonons approach (2013) (0)
HL 10: Joint Focussed Session: Theory and Computation of Electronic Structure: New Frontiers I Time: Monday 11:15–13:00 Location: TRE Phy (2011) (0)
The Zero-Point Renormalization in Diamond (2013) (0)
Ab initio studies of electron-phonon coupling to the electron self-energy in organic crystals (2019) (0)
Variations on the “exact factorization” theme (2018) (0)
First-Principles Study of Non-Linear Optical Properties of Ferroelectric Oxides (2019) (0)
Strong electron-phonon coupling from thermal measurements in a YBa2Cu3O7 - Type superconducting compound (1987) (0)
Ab-initio and experimental study of the optical properties of alkaline-earth chalcogenides (2012) (0)
Zero-point motion effect on the bandgap of diamond: validation of codes (2014) (0)
What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis. (2014) (0)
Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model (2023) (0)
O (N) Electronic Structure Methods for the Calculation of the Vibrational Properties of Large Systems (2002) (0)
First-principles band calculation of Eu 2+ /Ce 3+ -doped phosphors: crystal site engineering (2016) (0)
The ABINIT software package : theoretical spectroscopy of materials. (2010) (0)
Novel Trilinear Interpolation Technique to Improve the Convergence Rate of Bethe-Salpeter Calculations (2014) (0)
Electronic structure of solids, including vibrational effects : Temperature dependence and zero-point motion (2017) (0)
First-principles study of second-order Resonance Raman scattering (2014) (0)
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction (2017) (0)

This paper list is powered by the following services:

What Schools Are Affiliated With Xavier Gonze?

Xavier Gonze is affiliated with the following schools:

Xavier Gonze's Academic­Influence.com Rankings

Xavier Gonze's Degrees

Similar Degrees You Can Earn

Why Is Xavier Gonze Influential?

Xavier Gonze's Published Works

Published Works

What Schools Are Affiliated With Xavier Gonze?

Xavier Gonze's AcademicInfluence.com Rankings