John Perdew
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American physicist
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Physics
John Perdew's Degrees
- PhD Physics Cornell University
- Bachelors Physics University of California, Berkeley
Why Is John Perdew Influential?
(Suggest an Edit or Addition)According to Wikipedia, John P. Perdew is a theoretical condensed matter physicist known for his contributions to the fields of solid-state physics and quantum chemistry. His work on density functional theory has led to him being one of the world's most cited physicists. Perdew currently teaches and conducts research at Temple University.
John Perdew'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
- Generalized Gradient Approximation Made Simple. (1996) (117282)
- Accurate and simple analytic representation of the electron-gas correlation energy. (1992) (18036)
- Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. (1992) (15913)
- Self-interaction correction to density-functional approximations for many-electron systems (1981) (13994)
- Density-functional approximation for the correlation energy of the inhomogeneous electron gas. (1986) (12945)
- Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] (1997) (9885)
- Restoring the density-gradient expansion for exchange in solids and surfaces. (2007) (5232)
- Generalized gradient approximation for the exchange-correlation hole of a many-electron system. (1996) (4444)
- Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. (2003) (4359)
- Rationale for mixing exact exchange with density functional approximations (1996) (4161)
- Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. (1986) (2983)
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy (1982) (1955)
- Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation (1993) (1816)
- Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes (2003) (1703)
- Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas (1986) (1645)
- Strongly Constrained and Appropriately Normed Semilocal Density Functional. (2015) (1494)
- Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities (1983) (1486)
- Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. (1991) (1111)
- Generalized gradient approximation for solids and their surfaces (2007) (1106)
- Jacob’s ladder of density functional approximations for the exchange-correlation energy (2001) (956)
- Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. (2005) (727)
- Perdew, Burke, and Ernzerhof Reply: (1998) (712)
- Exchange-correlation energy of a metallic surface: Wave-vector analysis (1977) (633)
- Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms. (1985) (632)
- The exchange-correlation energy of a metallic surface (1975) (632)
- Pair-distribution function and its coupling-constant average for the spin-polarized electron gas. (1992) (631)
- Density functional theory and the band gap problem (1986) (624)
- Density functional theory is straying from the path toward the exact functional (2017) (621)
- Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation (1999) (613)
- Exact differential equation for the density and ionization energy of a many-particle system (1984) (584)
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. (2016) (578)
- Assessing the performance of recent density functionals for bulk solids (2009) (547)
- Tests of functionals for systems with fractional electron number. (2007) (501)
- Molecular and solid‐state tests of density functional approximations: LSD, GGAs, and meta‐GGAs (1999) (485)
- The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry. (2006) (435)
- Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works (1980) (407)
- Workhorse semilocal density functional for condensed matter physics and quantum chemistry. (2009) (399)
- Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole. (1985) (363)
- Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional. (2004) (354)
- Understanding band gaps of solids in generalized Kohn–Sham theory (2016) (345)
- Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. (2006) (332)
- Generalized gradient approximation to the angle- and system-averaged exchange hole (1998) (331)
- Tests of a ladder of density functionals for bulk solids and surfaces (2004) (301)
- Comment on ``Significance of the highest occupied Kohn-Sham eigenvalue'' (1997) (298)
- Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed. (2009) (292)
- Ab initio theory and modeling of water (2017) (281)
- Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation (2016) (273)
- Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory. (1995) (272)
- Spin scaling of the electron-gas correlation energy in the high-density limit. (1991) (267)
- Generalized gradient approximations for exchange and correlation : a look backward and forward (1991) (231)
- Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+. (2007) (225)
- Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)] (2009) (224)
- Derivation of a generalized gradient approximation: The PW91 density functional (1998) (222)
- Comparison shopping for a gradient-corrected density functional (1996) (207)
- The adiabatic connection method: a non-empirical hybrid (1997) (192)
- Stabilized jellium: Structureless pseudopotential model for the cohesive and surface properties of metals. (1990) (177)
- Spin-density gradient expansion for the kinetic energy (1979) (170)
- Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)] (2004) (169)
- Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction (2018) (161)
- Density Functionals for Non-relativistic Coulomb Systems in the New Century (2003) (156)
- Accurate and Numerically Efficient r2SCAN Meta-generalized Gradient Approximation. (2020) (155)
- Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction (2008) (155)
- Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence. (2013) (151)
- Erratum: Generalized gradient approximation for the exchange-correlation hole of a many-electron system [Phys. Rev. B 54 , 16 533 (1996)] (1998) (151)
- COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES (1997) (149)
- Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method (2011) (146)
- Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging (1998) (145)
- Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018) (143)
- Study of the density-gradient expansion for the exchange energy (1982) (143)
- Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations. (1993) (140)
- Energetics of charged metallic particles: From atom to bulk solid. (1988) (140)
- Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation (1989) (138)
- Communication: self-interaction correction with unitary invariance in density functional theory. (2014) (133)
- Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality (2017) (132)
- Theory of the Spin Susceptibility of an Inhomogeneous Electron Gas via the Density Functional Formalism (1975) (132)
- Calculated electron affinities of the elements (1982) (132)
- Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange. (2002) (131)
- Density functionals that recognize covalent, metallic, and weak bonds. (2013) (130)
- Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential (2003) (128)
- Energetics of MnO 2 polymorphs in density functional theory (2016) (127)
- Surfaces of real metals by the variational self-consistent method (1978) (126)
- Erratum: Dominant density parameters and local pseudopotentials for simple metals (1995) (125)
- Strictly correlated electrons in density-functional theory (1999) (125)
- Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA (2017) (120)
- Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit (2000) (117)
- Distributions and averages of electron density parameters: Explaining the effects of gradient corrections (1997) (117)
- Electronic structure of solids (2021) (113)
- Exchange and correlation in open systems of fluctuating electron number (2007) (110)
- Hybrid functionals with local range separation. (2008) (110)
- Semilocal density functional obeying a strongly tightened bound for exchange (2015) (109)
- Orbital functional for exchange and correlation: self-interaction correction to the local density approximation☆ (1979) (109)
- Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge (1981) (109)
- Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy (2006) (108)
- What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? (1985) (106)
- Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes (2000) (105)
- Scaling down the Perdew-Zunger self-interaction correction in many-electron regions. (2006) (101)
- Density functionals from LDA to GGA (1998) (98)
- More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme (2016) (97)
- A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximation (1980) (96)
- Liquid-drop model for crystalline metals: Vacancy-formation, cohesive, and face-dependent surface energies. (1991) (95)
- Electrical response of molecular chains from density functional theory. (2004) (95)
- On-Top Pair-Density Interpretation of Spin Density Functional Theory, with Applications to Magnetism (1997) (94)
- DENSITY-FUNCTIONAL CORRECTION OF RANDOM-PHASE-APPROXIMATION CORRELATION WITH RESULTS FOR JELLIUM SURFACE ENERGIES (1999) (92)
- Extrema of the density functional for the energy: Excited states from the ground-state theory. (1985) (90)
- Global Hybrid Functionals: A Look at the Engine under the Hood (2010) (87)
- Relevance of the slowly varying electron gas to atoms, molecules, and solids. (2006) (86)
- Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction (2016) (84)
- Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett. 103 , 026403 (2009)] (2011) (83)
- Exchange potentials in density-functional theory. (1990) (80)
- Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers. (2005) (79)
- Discontinuity of the exchange-correlation potential : Support for assumptions used to find it (2008) (78)
- Erratum: Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [Phys. Rev. Lett. 82, 2544 (1999)] (1999) (77)
- Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality (2000) (77)
- Erratum: Accurate and simple analytic representation of the electron-gas correlation energy [Phys. Rev. B 45, 13244 (1992)] (2018) (74)
- Generalized gradient approximation for the fermion kinetic energy as a functional of the density (1992) (73)
- Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences (1998) (73)
- Density-Gradient Analysis for Density Functional Theory: Application to Atoms* (1997) (71)
- Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics. (2005) (70)
- Theory of metallic clusters: Asymptotic size dependence of electronic properties. (1991) (69)
- Gedanken densities and exact constraints in density functional theory. (2014) (69)
- Exact-exchange energy density in the gauge of a semilocal density functional approximation (2007) (66)
- Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift. (2016) (66)
- Density functionals for the strong-interaction limit (2000) (65)
- Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density. (2008) (65)
- The RPA Atomization Energy Puzzle. (2010) (64)
- Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction. (2017) (63)
- Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities (2002) (63)
- Electron removal energies in Kohn-Sham density-functional theory (1982) (63)
- Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional (2011) (62)
- Semilocal density functionals and constraint satisfaction (2016) (62)
- Short-range correlation in the uniform electron gas: Extended Overhauser model (2001) (62)
- Change-in-self-consistent-field theory of the work function (1978) (62)
- Pressure-induced phase transitions in solid Si,SiO2,and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals (1998) (61)
- Lattice constants from semilocal density functionals with zero-point phonon correction (2012) (60)
- Climbing the ladder of density functional approximations (2013) (60)
- Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. (2013) (58)
- Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials (2017) (56)
- The Constrained Search Formulation of Density Functional Theory (1985) (55)
- Van der waals coefficients for nanostructures: fullerenes defy conventional wisdom. (2012) (55)
- Size-Consistency, Self-Interaction Correction, and Derivative Discontinuity in Density Functional Theory (1990) (54)
- Competing stripe and magnetic phases in the cuprates from first principles (2019) (54)
- Full self-consistency in the Fermi-orbital self-interaction correction (2017) (53)
- Evaluating density functional performance for the quasi-two-dimensional electron gas (2000) (51)
- Long-range van der Waals attraction and alkali-metal lattice constants (2010) (51)
- Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy (2006) (50)
- Ionization energy and electron affinity of a metal cluster in the stabilized jellium model: Size effect and charging limit (1998) (49)
- Size-dependent ionization energy of a metallic cluster: Resolution of the classical image-potential paradox. (1994) (49)
- Density Functionals: Where Do They Come from, Why Do They Work? (1996) (48)
- Energies of organic molecules and atoms in density functional theory (2005) (48)
- Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules. (2005) (48)
- Energies of curved metallic surfaces from the stabilized-jellium model. (1992) (48)
- Long-range asymptotic behavior of ground-state wave functions, one-matrices, and pair densities (1996) (47)
- Corrections to the Local Density Approximation: Gradient Expansion versus Wave-Vector Analysis for the Metallic Surface Problem (1977) (46)
- Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits (2010) (46)
- CORRELATION ENTROPY OF THE H2 MOLECULE (1997) (46)
- Is the local density approximation exact for short wavelength fluctuations? (1994) (46)
- Density functionals for non-relativistic coulomb systems (1998) (45)
- High-level correlated approach to the jellium surface energy, without uniform-gas input. (2007) (44)
- Nonempirical construction of current-density functionals from conventional density-functional approximations. (2005) (44)
- Response to Comment on “Density functional theory is straying from the path toward the exact functional” (2017) (44)
- Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory. (2008) (44)
- The gradient approximation to the exchange-correlation energy functional: A generalization that works☆ (1979) (44)
- Estimation, computation, and experimental correction of molecular zero-point vibrational energies. (2005) (44)
- Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations (1994) (43)
- Self-interaction error overbinds water clusters but cancels in structural energy differences (2020) (43)
- Fourteen Easy Lessons in Density Functional Theory (2010) (43)
- A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. (2019) (43)
- Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut (2003) (41)
- MIXING EXACT EXCHANGE WITH GGA: WHEN TO SAY WHEN (1998) (41)
- Perdew et al. Reply (2008) (41)
- Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr (2013) (40)
- Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles (2011) (40)
- Accurate Critical Pressures for Structural Phase Transitions of Group IV, III-V, and II-VI Compounds from the SCAN Density Functional (2018) (40)
- High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals (2006) (38)
- Dominant density parameters and local pseudopotentials for simple metals. (1995) (38)
- Stretched or noded orbital densities and self-interaction correction in density functional theory. (2019) (38)
- Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO2 Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g. (2020) (37)
- Understanding and correcting the self-interaction error in the electrical response of hydrogen chains (2008) (36)
- Expectation values in density-functional theory, and kinetic contribution to the exchange-correlation energy. (1993) (36)
- r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications. (2020) (36)
- Redox properties of birnessite from a defect perspective (2017) (35)
- Ab InitioCalculation of the Spin Susceptibility for the Alkali Metals Using the Density-Functional Formalism (1975) (35)
- Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces (2009) (35)
- Communication: Ionization potentials in the limit of large atomic number. (2010) (34)
- Role of the exchange–correlation energy: Nature's glue (2000) (34)
- Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation (2002) (34)
- How correlation suppresses density fluctuations in the uniform electron gas of one, two, or three dimensions. (2000) (33)
- Variational calculations of low-index crystal face-dependent surface energies and work functions of simple metals (1981) (33)
- Synergy of van der Waals and self-interaction corrections in transition metal monoxides (2017) (33)
- Water Oxidation Catalyzed by Cobalt Oxide Supported on the Mattagamite Phase of CoTe2 (2016) (33)
- Erratum: Pair-distribution function and its coupling-constant average for the spin-polarized electron gas [Phys. Rev. B 46, 12 947 (1992)] (1997) (32)
- SCAN+rVV10: A promising van der Waals density functional (2015) (32)
- Self-compression of metallic clusters under surface tension (1993) (31)
- Jellium work function for all electron densities. (1988) (31)
- Collapse of the electron gas to two dimensions in density functional theory. (2008) (31)
- Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation (2020) (31)
- Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories (2020) (31)
- Accurate van der Waals coefficients from density functional theory (2011) (31)
- Surface Energy of Simple Metals: Self-Consistent Inclusion of the Ion Potential (1976) (30)
- Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors (2018) (30)
- One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy (2007) (30)
- Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment. (2012) (30)
- Real‐space analysis of the exchange‐correlation energy (1995) (29)
- Local and gradient-corrected density functionals (1996) (29)
- Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations (2001) (29)
- A simple but fully nonlocal correction to the random phase approximation. (2011) (28)
- Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals (2004) (28)
- Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies (2018) (28)
- Proper gaussian basis sets for density functional studies of water dimers and trimers. (2005) (28)
- Planar-surface charge densities and energies beyond the local-density approximation. (1990) (28)
- Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy (2000) (28)
- Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? (2019) (27)
- Simple theories for simple metals: Face-dependent surface energies and work functions (1995) (27)
- Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian (2017) (27)
- Correction to "Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation". (2020) (27)
- Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model’ ” (2003) (26)
- Tests of a density-based local pseudopotential for sixteen simple metals (1997) (26)
- Transferability of a local pseudopotential based on solid-state electron density (1996) (26)
- Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction. (2007) (26)
- Spherical voids in the stabilized jellium model: Rigorous theorems and Padé representation of the void-formation energy. (1994) (25)
- Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism (2021) (25)
- Ice phases under ambient and high pressure: Insights from density functional theory (2013) (25)
- Local density and gradient-corrected functionals for short-range correlation: Antiparallel-spin and non-RPA contributions (1993) (24)
- Success of quantum mechanical approximations for molecular geometries and electron–nuclear attraction expectation values: Gift of the Coulomb potential? (1986) (24)
- Properties of the exchange hole under an appropriate coordinate transformation (2003) (24)
- Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)] (2008) (23)
- Density Functional Theory of Electronic Structure: A Short Course for Mineralogists and Geophysicists (2010) (23)
- Simplified self-interaction correction applied to the energy bands of neon and sodium chloride (1983) (23)
- Surface and curvature energies from jellium spheres: Density functional hierarchy and quantum Monte Carlo (2002) (23)
- Density functionals that are one-and two-are not always many-electron self-interaction-free , as shown for H 2 (2007) (23)
- Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction (2019) (22)
- Spin Resolution of the Electron-Gas Correlation Energy: Same-Spin Contributions Can Be Positive (2003) (22)
- Theory of field evaporation of the surface layer in jellium and other metals. (1987) (20)
- Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. (2021) (20)
- Improving energies by using exact electron densities. (1996) (20)
- Chemical bond as a test of density-gradient expansions for kinetic and exchange energies. (1988) (20)
- Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions (2015) (20)
- Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential (2018) (20)
- Structural phase transitions in Si and SiO 2 crystals via the random phase approximation (2012) (20)
- Physics of lattice relaxation at aluminium surfaces (1980) (20)
- Screened van der Waals correction to density functional theory for solids (2017) (20)
- Numerical test of the sixth-order gradient expansion for the kinetic energy:Application to the monovacancy in jellium (1997) (20)
- Erratum: Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole [Phys. Rev. Lett. 55, 1665 (1985)] (1985) (19)
- A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. (2020) (19)
- Communication: Non-additivity of van der Waals interactions between nanostructures. (2014) (19)
- Physics of lattice relaxation at surfaces of simple metals (1982) (19)
- Trends in the properties and structures of the simple metals from a universal local pseudopotential (1999) (18)
- Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. (2016) (18)
- Density functional theory, the exchange hole, and the molecular bond (1996) (17)
- Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals. (2021) (17)
- Assessment of a density functional with full exact exchange and balanced non-locality of correlation (2009) (17)
- Wave-vector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: Support for nonempirical density functionals (2006) (17)
- Formation energies of metallic voids, edges, and steps: Generalized liquid-drop model. (1993) (17)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- van der Waals Correction to the Physisorption of Graphene on Metal Surfaces (2019) (16)
- Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures. (2018) (16)
- Simple physical picture of the Overhauser screened electron-electron interaction (2003) (16)
- Why density functionals should not be judged primarily by atomization energies (2016) (16)
- Nonempirical density functionals investigated for jellium: Spin polarized surfaces, spherical clusters, and bulk linear response (2008) (16)
- Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutile VO 2 (2014) (16)
- Modeling the physisorption of graphene on metals (2018) (15)
- Comment on: Functional derivative of the universal density functional in Fock space (2009) (15)
- Simple charge-transfer model to explain the electrical response of hydrogen chains (2008) (15)
- Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems. (2016) (15)
- In defense of the Hohenberg–Kohn theorem and density functional theory (1982) (14)
- Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods (2016) (14)
- Comments on the metal surface from a simple analytic model (1980) (14)
- Exchange-Correlation Energy Functional Based on the Airy-Gas Reference System (2009) (14)
- van der Waals interaction as a summable asymptotic series (2012) (14)
- Effects of an intense electric field on metal surface geometry (1982) (14)
- Knight Shifts and Pauli Susceptibilities in Alkali Metals and Alloys (1973) (13)
- Density-functional energy gaps of solids demystified (2018) (13)
- Self-interaction correction in water-ion clusters. (2020) (13)
- CORRIGENDUM: Calculation of the band structure, Fermi surface, and interband optical conductivity of lithium (1974) (13)
- Charge and Spin Density Waves in Jellium (1980) (13)
- Anisotropic conductivity at the single molecule scale. (2019) (13)
- Can desorption be described by the local density formalism (1984) (13)
- Energetics of small clusters of stabilized jellium: Continuum and shell‐structure effects (1993) (12)
- Effect of the orbital-overlap dependence on Meta Generalized Gradient Approximation (2012) (12)
- Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions. (2019) (12)
- LONG-RANGE VAN DER WAALS INTERACTION (2013) (12)
- Indirect-path methods for atomic and molecular energies, and new Koopmans theorems. (1987) (12)
- Accurate and easy method for work function calculations (1979) (12)
- How accurate are the parametrized correlation energies of the uniform electron gas (2018) (11)
- First-principles study of the binding energy between nanostructures and its scaling with system size (2018) (11)
- Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect (1997) (11)
- Paradox of Self-Interaction Correction (2015) (11)
- First principles calculations of the volume dependence of the spin susceptibility for Li and Na (1976) (10)
- Semilocal Density Functionals for Exchange and Correlation : Theory and Applications (9)
- Small and large wave-vector behavior for the structure factor of an interacting non-uniform electron gas: A reply (1982) (9)
- Phonon frequencies of lithium from a local effective potential (1976) (9)
- Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. (2021) (9)
- DRIVING OUT THE SELF-INTERACTION ERROR (1998) (9)
- Meta-generalized gradient approximation: non-empirical construction and performance of a density functional (2007) (9)
- What’s Right and What’s Wrong with the Density-Gradient Expansions for the Exchange and Correlation Energies? (1987) (9)
- Knight shifts and Pauli susceptibilities in alkali metal alloys (1970) (9)
- How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density? (2022) (9)
- SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials (2015) (9)
- Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters (2012) (9)
- Validity of the extended electron-electron cusp condition. (1994) (9)
- How metals bind: The deformable-jellium model with correlated electrons (2003) (9)
- Erratum: Density functionals for the strong-interaction limit [Phys. Rev. A 62, 012502 (2000)] (2005) (8)
- Ranking the Physics Departments: Use Citation Analysis (1996) (8)
- Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number (2009) (8)
- Erratum: Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes [Phys. Rev. B61, 16430 (2000)] (2010) (8)
- Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications (1995) (8)
- Erratum: Fourth-order gradient expansion of the fermion kinetic energy: Extra terms for nonanalytic densities (1986) (8)
- Self-Interaction Correction (1984) (8)
- Volume shift and charge instability of simple-metal clusters (1996) (8)
- When does static correlation scale to the high-density limit as exchange does? (2010) (7)
- Rehabilitation of PBE-GGA for Layered Materials (2016) (7)
- DENSITY FUNCTIONAL THEORY FOR OPEN SYSTEMS (1984) (7)
- Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory. (2020) (7)
- Erratum: Surfaces of real metals by the variational self-consistent method (1980) (7)
- Van der Waals coefficients beyond the classical shell model. (2015) (7)
- On the local density approximation for Breit interaction (1982) (7)
- Density functional theory of autodetaching states (1981) (6)
- Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory (2021) (6)
- Collapse of the electron gas from three to two dimensions in Kohn-Sham density functional theory (2018) (6)
- Density-related properties from self-interaction corrected density functional theory calculations. (2021) (6)
- Density of states and spin susceptibility of a finite metal: Normal and giant surface effects (1977) (6)
- Improved Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme (2016) (6)
- Generalized gradient approximation to the hole around an electron (1996) (6)
- Comparison of Spherical Cell, OPW, and APW Methods for Hyperfine Contact Densities (1975) (5)
- Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons (2019) (5)
- Simple self-interaction correction to random-phase-approximation-like correlation energies (2019) (5)
- Accurate fi rst-principles structures and energies of diversely bonded systems from an ef fi cient density functional (2016) (5)
- The two pillars: density and spin-density functional theories (2016) (5)
- Artificial intelligence "sees" split electrons. (2021) (5)
- EXPLORING THE ADIABATIC CONNECTION BETWEEN WEAK- AND STRONG-INTERACTION LIMITS IN DENSITY FUNCTIONAL THEORY (2001) (5)
- Electron--phonon interaction in simple metals: beyond the diffraction model (1974) (5)
- Calculation and interpretation of classical turning surfaces in solids (2021) (5)
- Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials (2020) (5)
- Erratum: Tight bound and convexity constraint on the exchange-correlation-energy functionalsin the low-density limit, and other formal tests of generalized-gradient approximations [Phys. Rev. B 48, 11638 (1993)] (1997) (4)
- The Lieb-Oxford Lower Bounds on the Coulomb Energy, Their Importance to Electron Density Functional Theory, and a Conjectured Tight Bound on Exchange (2022) (4)
- DENSITY FUNCTIONALS AND SMALL INTERPARTICLE SEPARATIONS IN ELECTRONIC SYSTEMS (1995) (4)
- Low-density limit of the correlation energy in the random-phase approximation for charged particles of arbitrary statistics. (1992) (4)
- Exchange–correlation corrections to lattice dynamics of simple metals, and a search for soft modes at normal and expanded volume (1998) (4)
- Erratum: Spherical voids in the stabilized jellium model: Rigorous theorems and Padé representation of the void-formation energy (1994) (4)
- Fourth-order gradient expansion of the fermion kinetic energy: Extra terms for nonanalytic densities. (1986) (4)
- Understanding Density-Driven Errors for Reaction Barrier Heights. (2022) (4)
- Density Gradient Expansion of the Electronic Exchange-Correlation Energy and its Generalization (1995) (3)
- Reply to "Comment on `Electron removal energies in Kohn-Sham density-functional theory' " (1984) (3)
- Erratum: Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy [Phys. Rev. B 61, 2595 (2000)] (2001) (3)
- Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10 (2022) (3)
- Fully self-consistent Fermi-orbital self-interaction correction in density-functional theory (2017) (3)
- Anisotropic Conductivity at the Single‐Molecule Scale (2019) (3)
- New Meta-Generalized Gradient Approximation for Exchange and Correlation (2003) (3)
- Phase Space, Density Matrices, Energy Densities, and Exchange Holes (2001) (3)
- Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas (2020) (3)
- Different bonding type along each crystallographic axis: Computational study of poly( p -phenylene terephthalamide) (2020) (3)
- Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights (1998) (3)
- Energy scaling law for nanostructured materials (2017) (3)
- Uniform density limit of exchange-correlation energy functionals (2007) (3)
- Comment on “Correlation holes in a spin-polarized dense electron gas” (2000) (3)
- Energetics of MnO[subscript 2] polymorphs in density functional theory (2016) (3)
- The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory. (2020) (2)
- Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method (2021) (2)
- Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions. (2022) (2)
- Structural phase transitions in Na, Mg and Al crystals: dominant role of the valence in local pseudopotential theory (2000) (2)
- ELECTRON DENSITY FUNCTIONALS FROM THE GRADIENT EXPANSION OF THE DENSITY MATRIX: THE TROUBLE WITH LONG-RANGE INTERACTIONS (1988) (2)
- Theory of the Electron–Phonon Interaction (1974) (2)
- Erratum: Modeling the physisorption of graphene on metals [Phys. Rev. B 97 , 165403 (2018)] (2019) (2)
- Erratum: Collapse of the Electron Gas to Two Dimensions in Density Functional Theory [Phys. Rev. Lett.101, 016406 (2008)] (2008) (2)
- Exchange and Correlation In Atoms, Molecules, And Solids: The Density Functional Picture (1999) (2)
- Simple analytic mode for the hyperfine contact density in a metal (1974) (2)
- First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities (2021) (2)
- Restoring the Density-Gradient Expansion for Exchange in a GGA for Solid and Surfaces (2008) (2)
- Erratum: Lattice constants from semilocal density functionals with zero-point phonon correction (Physical Review B - Condensed Matter and Materials Physics (2012) 85 (014111)) (2012) (2)
- Reimagining the eg1 Electronic State in Oxygen Evolution Catalysis: Oxidation‐State‐Modulated Superlattices as a New Type of Heterostructure for Maximizing Catalysis (2021) (2)
- Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer. (2022) (2)
- OF THE MONTH Self-Interaction Correction in Density Functional Theory : The Road Less Traveled (2012) (1)
- Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules (2014) (1)
- Local and Semi-Local Density Functional Approximations for Exchange and Correlation: Why Do They Work, and Do They Work Best at Zero Temperature? (2002) (1)
- Innentitelbild: Anisotropic Conductivity at the Single‐Molecule Scale (Angew. Chem. 40/2019) (2019) (1)
- Erratum: Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits [Phys. Rev. B 81, 085123 (2010)] (2018) (1)
- Erratum: Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect [Phys. Rev. B 55, 13 288 (1997)] (1998) (1)
- Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters. (2012) (1)
- Erratum: Simple self-interaction correction to random-phase-approximation-like correlation energies [Phys. Rev. A 100, 022515 (2019)] (2020) (1)
- Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers (2015) (1)
- van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube (2021) (1)
- Properties of the exact universal density and one-matrix functionals (2009) (1)
- Erratum: Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response [Phys. Rev. B 77 , 245107 (2008)] (2008) (1)
- Self-expansion and compression of charged clusters of stabilized jellium (1996) (1)
- Erratum: Density-functional correction of random-phase-approximation correlation with results for jellium surface energies [Phys. Rev. B 59, 10 461 (1999)] (1999) (1)
- Inside Cover: Anisotropic Conductivity at the Single‐Molecule Scale (Angew. Chem. Int. Ed. 40/2019) (2019) (1)
- Laplacian-level meta-generalized gradient approximation for solid and liquid metals (2022) (1)
- Incorporation of density scaling constraint in density functional design via contrastive representation learning (2022) (1)
- Erratum: "Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems" [J. Chem. Phys. 144, 191101 (2016)]. (2016) (1)
- High-energy optical conductivity of lithium: A window for plasmon-induced absorption?☆ (1974) (1)
- What do we learn from the classical turning surface of the Kohn-Sham potential as electron number is varied continuously? (2019) (1)
- Compression of Metallic Clusters in the Stabilized Jellium Model (1994) (1)
- Can Density Functional Theory Describe Strongly Correlated Electronic Systems (2002) (1)
- CORRELATION ENERGY DENSITIES: E PLURIBUS UNUM (2002) (1)
- Constructing the exact Kohn-Sham potential for orbital dependent functionals (2002) (0)
- Improved Description of Stereoelectronic Effects Using Semi-local Density Functional Theory (2008) (0)
- Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084)) (2008) (0)
- Exploring the Random Phase Approximation for Materials and Chemical Physics (2019) (0)
- First beyond-LSDA density functional satisfying a tight lower bound for exchange (2014) (0)
- Van der Waals Coefficients between Clusters or Fullerenes: A Simple but Accurate Model beyond the Atom-Pair Interaction Picture (2015) (0)
- Adsorption of Molecules, Clusters, and Layered Materials on Surfaces (Final Report) (2020) (0)
- Density functional study of CO adsorption on d-metal surface using TPSS functional (2009) (0)
- Comparative first-principles study of clean-surface properties of metals (2016) (0)
- What can Density Functional Theory tell us about Pseudogaps (2020) (0)
- Computational study of mechanical properties of poly-phenylene terephthalamide (2018) (0)
- METAL-SURFACE CORRELATION ENERGY FROM THE LIQUID DROP MODEL: A BACK-OF-THE-ENVELOPE ESTIMATE (1991) (0)
- Center for the Computational Design of Functional Layered Materials: A New Energy Frontier Research Center at Temple University (2014) (0)
- Why Do Hybrid Density Functionals and Meta-GGAs Improve the Band Gaps of Solids in Generalized Kohn-Sham Theory? (2018) (0)
- Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters (2020) (0)
- Discovery of novel functional 2D materials via a 2D materials database (2017) (0)
- Structural and Ferroelectric Properties of Prototypical Ferroelectric Materials: Comparative first-principles investigations (2016) (0)
- Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">r</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msup><mml:mi>SCAN</mml:mi><mml: (2022) (0)
- PNAS Plus Significance Statements (2017) (0)
- Applying Density Functional Theory for Atomic Vacancies in Solids (2008) (0)
- The optimized effective potential of meta-generalized gradient approximations in solids (2016) (0)
- Long-range van der Waals interaction between nanoclusters (2013) (0)
- Quasiparticle energies of the uniform electron gas (2020) (0)
- Self-consistent Meta-GGA for Solids, with Application to the CO Adsorption Puzzle (2010) (0)
- Systematizing Approximate Density Functional Design (2020) (0)
- Improved Laplacian-level meta-GGA for the weakly-nonlocal solid metals (2022) (0)
- Weak Bonds from a Semilocal Density Functional with the Right Ingredients (2013) (0)
- Performance of scaled self-interaction correction to semilocal functionals (2020) (0)
- Obituary of David Langreth (1937-2011) (2011) (0)
- The Quasi-2D Electron Gas and Density Functional Theory: Finding a Finite Limit (2019) (0)
- Chemi- and Physisorption Together from a Semilocal Density Functional: Graphene on Ni (111) (2013) (0)
- Extraordinary Bending Effects in MoS2, Phosphorene, and Graphene Nanoribbons (2016) (0)
- Role of diffusivity in hydrogen evolution reaction (2019) (0)
- Strongly Constrained and Appropriately Normed (SCAN) Meta-Generalized Gradient Approximation for Exchange and Correlation (2015) (0)
- The general-purpose SCAN meta-GGA for ferroelectric materials (2018) (0)
- Gedanken Densities and Lower Bounds in Density Functional Theory (2014) (0)
- How to Tell an Atom From an Electron Gas : A Semi-Local Index of Density Inhomogeneity (2003) (0)
- Folding and Pseudopotential Theory (1974) (0)
- Correlation Energy of the Uniform Electron Gas Revisited (2018) (0)
- First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium and related metals (2021) (0)
- Role of weak interactions in phase transitions of layered transition metal dichalcogenides: An ab initio study (2015) (0)
- Testing the r$^2$SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction (2022) (0)
- Generalized Gradient Approximations for Exchange and Correlation: Numerical Tests and Prospects (1988) (0)
- Long-Range van der Waals Correction to a Semilocal Density Functional: The Tail Need Not Wag the Dog (2017) (0)
- Understanding Birnessite MnO$_2$: Effects of Small Polaron and Local Dipole (2017) (0)
- Data-driven discovery of functional 2D materials utilizing a computational database for electronic structures (2018) (0)
- Higher-order van der Waals coefficients from static multipole polarizability (2012) (0)
- Chapter 30 Local and Gradient-Corrected Density Functionals (2009) (0)
- Meta-generalized gradient approximation: Third rung on the ladder of density functional approximations (2004) (0)
- Polarizabilities and Hyperpolarizabilities of Hydrogen Chains: Is Self-Interaction Correction the Key? (2008) (0)
- Remarks on a model for the correlation of the uniform electron gas. (2000) (0)
- A SCAN perspective on the puzzle of the α \leftrightarrowγ phase transition of Ce (2018) (0)
- Understanding Thomas-Fermi-Like approximations: Averaging over oscillating occupied orbitals (2013) (0)
- Theoretical Studies of Water by Climbing Jacob’s Ladder with Deep Learning (2019) (0)
- First-principles study of oxygen evolution reaction on Co doped NiFe-layered double hydroxides (2017) (0)
- Test of Lattice Constant with Correction from Zero-Point Energy (2011) (0)
- 1 Density Functionals for Non-relativistic (2003) (0)
- 0 30 52 50 v 3 1 2 N ov 2 00 3 Spin resolution of the electron-gas correlation energy : Positive same-spin contribution (2022) (0)
- Simple Views of Metallic Clusters (1995) (0)
- Toward Improved Semilocal and Nonlocal Density Functionals for Atoms, Molecules, and Solids (2012) (0)
- Receptor and Inflammatory Signaling Activation of the Aryl Hydrocarbon Interleukin 6 Transcription upon Lead to Synergistic Induction of Mechanistic Insights into the Events That Gene Regulation : (2010) (0)
- Nonempirical fully-nonlocal density functional for correlation (2010) (0)
- Meta-generalized gradient approximations: What they can and cannot do for you (2010) (0)
- Density-functional energy gaps of solids demystified (2018) (0)
- Correlation Energy of 3D Spin-Polarized Electron Gas: A Single Interpolation Between High- and Low-Density Limits (2008) (0)
- Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas (2009) (0)
- A new pseudopotential for simple metals (1994) (0)
- The Importance of Smoothness with Exact Constraints in Functional Design (2020) (0)
- A SCAN perspective on the puzzle of the α ↔γ phase transition of Ce (2018) (0)
- A Modern Approach To Quantum Mechanics Books File (2021) (0)
- The Greatest Gift Is Something Worth Thinking About (2003) (0)
- Test of a nonempirical density functional for short-range van der Waals interaction in rare-gas dimers (2005) (0)
- Improved metallic surface properties using a new van der Waals density functional (2017) (0)
- Importance of van der Waals correction for energetics in transition metal monoxides (2018) (0)
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