| 1 | Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms | 7.5 | 5 | Citations (PDF) |
| 2 | The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations | 2.8 | 6 | Citations (PDF) |
| 3 | Comment on “Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation” | 8.2 | 8 | Citations (PDF) |
| 4 | Unconventional Error Cancellation Explains the Success of Hartree–Fock Density Functional Theory for Barrier Heights | 4.2 | 27 | Citations (PDF) |
| 5 | Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6 | 2.8 | 8 | Citations (PDF) |
| 6 | Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2 | 2.8 | 10 | Citations (PDF) |
| 7 | Symmetry breaking and self-interaction correction in the chromium atom and dimer | 2.8 | 12 | Citations (PDF) |
| 8 | How Does HF-DFT Achieve Chemical Accuracy for Water Clusters? | 5.1 | 17 | Citations (PDF) |
| 9 | Vertical Ionization Energies, Generalized Kohn–Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions | 2.5 | 0 | Citations (PDF) |
| 10 | Effect of strain on the band gap of monolayer
MoS2 | 3.4 | 22 | Citations (PDF) |
| 11 | Comparison of meta-GGAs,
DFT+U
corrections, and hybrid functionals for polaronic point defects in layered
MnO2
,
NiO2
, and
KCoO2 | 3.4 | 4 | Citations (PDF) |
| 12 | Testing the r2SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction | 6.7 | 86 | Citations (PDF) |
| 13 | Understanding Density-Driven Errors for Reaction Barrier Heights | 5.1 | 31 | Citations (PDF) |
| 14 | Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer | 2.5 | 23 | Citations (PDF) |
| 15 | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | 11.0 | 69 | Citations (PDF) |
| 16 | Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional | 3.6 | 17 | Citations (PDF) |
| 17 | Incorporation of density scaling constraint in density functional design via contrastive representation learning | 4.5 | 2 | Citations (PDF) |
| 18 | First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities | 3.4 | 17 | Citations (PDF) |
| 19 | Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals | 2.8 | 45 | Citations (PDF) |
| 20 | Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions | 2.8 | 4 | Citations (PDF) |
| 21 | How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density? | 5.1 | 45 | Citations (PDF) |
| 22 | Laplacian-level meta-generalized gradient approximation for solid and liquid metals | 2.7 | 31 | Citations (PDF) |
| 23 | Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems:
r2SCAN+rVV10 | 3.4 | 117 | Citations (PDF) |
| 24 | Density-related properties from self-interaction corrected density functional theory calculations | 2.8 | 10 | Citations (PDF) |
| 25 | Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories | 7.5 | 90 | Citations (PDF) |
| 26 | Calculation and interpretation of classical turning surfaces in solids | 10.7 | 8 | Citations (PDF) |
| 27 | r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications | 2.8 | 164 | Citations (PDF) |
| 28 | Self-interaction correction in water–ion clusters | 2.8 | 25 | Citations (PDF) |
| 29 | Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction | 2.8 | 17 | Citations (PDF) |
| 30 | van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube | 3.4 | 3 | Citations (PDF) |
| 31 | Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials | 2.7 | 76 | Citations (PDF) |
| 32 | Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method | 2.7 | 6 | Citations (PDF) |
| 33 | Reimagining the eg1 Electronic State in Oxygen Evolution Catalysis: Oxidation‐State‐Modulated Superlattices as a New Type of Heterostructure for Maximizing Catalysis | 22.5 | 14 | Citations (PDF) |
| 34 | Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory | 2.8 | 9 | Citations (PDF) |
| 35 | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism | 13.7 | 94 | Citations (PDF) |
| 36 | Competing stripe and magnetic phases in the cuprates from first principles | 7.5 | 95 | Citations (PDF) |
| 37 | Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation | 4.2 | 1,180 | Citations (PDF) |
| 38 | Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory | 2.8 | 12 | Citations (PDF) |
| 39 | Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials | 3.4 | 19 | Citations (PDF) |
| 40 | Self-interaction error overbinds water clusters but cancels in structural energy differences | 7.5 | 75 | Citations (PDF) |
| 41 | Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas | 3.4 | 30 | Citations (PDF) |
| 42 | 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 | 2.8 | 30 | Citations (PDF) |
| 43 | 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 | 8.7 | 68 | Citations (PDF) |
| 44 | What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously? | 2.8 | 2 | Citations (PDF) |
| 45 | Different bonding type along each crystallographic axis: Computational study of poly(
p
-phenylene terephthalamide) | 2.7 | 10 | Citations (PDF) |
| 46 | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | 2.8 | 43 | Citations (PDF) |
| 47 | Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction | 2.7 | 29 | Citations (PDF) |
| 48 | Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors | 3.4 | 83 | Citations (PDF) |
| 49 | Anisotropic Conductivity at the Single‐Molecule Scale | 1.4 | 6 | Citations (PDF) |
| 50 | Simple self-interaction correction to random-phase-approximation-like correlation energies | 2.7 | 13 | Citations (PDF) |
| 51 | Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions | 15.0 | 22 | Citations (PDF) |
| 52 | Anisotropic Conductivity at the Single‐Molecule Scale | 14.4 | 28 | Citations (PDF) |
| 53 | van der Waals Correction to the Physisorption of Graphene on Metal Surfaces | 3.1 | 25 | Citations (PDF) |
| 54 | Stretched or noded orbital densities and self-interaction correction in density functional theory | 2.8 | 61 | Citations (PDF) |
| 55 | Innentitelbild: Anisotropic Conductivity at the Single‐Molecule Scale (Angew. Chem. 40/2019) | 1.4 | 1 | Citations (PDF) |
| 56 | Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons | 3.4 | 11 | Citations (PDF) |
| 57 | A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction | 2.8 | 75 | Citations (PDF) |
| 58 | First-principles study of the binding energy between nanostructures and its scaling with system size | 3.4 | 16 | Citations (PDF) |
| 59 | Modeling the physisorption of graphene on metals | 3.4 | 22 | Citations (PDF) |
| 60 | Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional | 3.4 | 112 | Citations (PDF) |
| 61 | Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures | 2.8 | 82 | Citations (PDF) |
| 62 | Efficient first-principles prediction of solid stability: Towards chemical accuracy | 10.7 | 213 | Citations (PDF) |
| 63 | Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction | 2.7 | 100 | Citations (PDF) |
| 64 | Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction | 17.0 | 279 | Citations (PDF) |
| 65 | Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies | 1.7 | 41 | Citations (PDF) |
| 66 | Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential | 7.5 | 40 | Citations (PDF) |
| 67 | How accurate are the parametrized correlation energies of the uniform electron gas? | 3.4 | 22 | Citations (PDF) |
| 68 | Collapse of the electron gas from three to two dimensions in Kohn-Sham density functional theory | 3.4 | 14 | Citations (PDF) |
| 69 | Density-functional energy gaps of solids demystified | 1.6 | 21 | Citations (PDF) |
| 70 | Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials | 3.4 | 203 | Citations (PDF) |
| 71 | Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian | 3.4 | 72 | Citations (PDF) |
| 72 | Understanding band gaps of solids in generalized Kohn–Sham theory | 7.5 | 577 | Citations (PDF) |
| 73 | Ab initio theory and modeling of water | 7.5 | 455 | Citations (PDF) |
| 74 | Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality | 7.5 | 192 | Citations (PDF) |
| 75 | Redox properties of birnessite from a defect perspective | 7.5 | 73 | Citations (PDF) |
| 76 | Synergy of van der Waals and self-interaction corrections in transition metal monoxides | 3.4 | 59 | Citations (PDF) |
| 77 | Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA | 3.4 | 224 | Citations (PDF) |
| 78 | Full self-consistency in the Fermi-orbital self-interaction correction | 2.7 | 88 | Citations (PDF) |
| 79 | Screened van der Waals correction to density functional theory for solids | 2.7 | 22 | Citations (PDF) |
| 80 | Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems | 2.8 | 25 | Citations (PDF) |
| 81 | Semilocal density functionals and constraint satisfaction | 6.6 | 70 | Citations (PDF) |
| 82 | Water Oxidation Catalyzed by Cobalt Oxide Supported on the Mattagamite Phase of CoTe2 | 12.4 | 42 | Citations (PDF) |
| 83 | Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation | 8.2 | 34 | Citations (PDF) |
| 84 | Energetics ofMnO2polymorphs in density functional theory | 3.4 | 246 | Citations (PDF) |
| 85 | More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme | 3.4 | 217 | Citations (PDF) |
| 86 | Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation | 11.8 | 425 | Citations (PDF) |
| 87 | Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional | 18.7 | 926 | Citations (PDF) |
| 88 | The two pillars: density and spin-density functional theories | 2.2 | 7 | Citations (PDF) |
| 89 | Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift | 8.7 | 91 | Citations (PDF) |
| 90 | Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions | 2.2 | 26 | Citations (PDF) |
| 91 | Strongly Constrained and Appropriately Normed Semilocal Density Functional | 8.2 | 3,313 | Citations (PDF) |
| 92 | Semilocal density functional obeying a strongly tightened bound for exchange | 7.5 | 134 | Citations (PDF) |
| 93 | Van der Waals coefficients beyond the classical shell model | 2.8 | 8 | Citations (PDF) |
| 94 | Gedanken densities and exact constraints in density functional theory | 2.8 | 98 | Citations (PDF) |
| 95 | Communication: Non-additivity of van der Waals interactions between nanostructures | 2.8 | 25 | Citations (PDF) |
| 96 | Communication: Self-interaction correction with unitary invariance in density functional theory | 2.8 | 201 | Citations (PDF) |
| 97 | Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2 | 3.4 | 25 | Citations (PDF) |
| 98 | LONG-RANGE VAN DER WAALS INTERACTION | 4.0 | 19 | Citations (PDF) |
| 99 | Density Functionals that Recognize Covalent, Metallic, and Weak Bonds | 8.2 | 196 | Citations (PDF) |
| 100 | Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions | 5.1 | 78 | Citations (PDF) |
| 101 | Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr | 3.4 | 89 | Citations (PDF) |
| 102 | Understanding Thomas-Fermi-Like approximations: Averaging over oscillating occupied orbitals | 0.9 | 2 | Citations (PDF) |
| 103 | Climbing the ladder of density functional approximations | 4.1 | 87 | Citations (PDF) |
| 104 | Ice phases under ambient and high pressure: Insights from density functional theory | 3.4 | 33 | Citations (PDF) |
| 105 | van der Waals interaction as a summable asymptotic series | 2.7 | 15 | Citations (PDF) |
| 106 | Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters | 2.3 | 12 | Citations (PDF) |
| 107 | Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom | 8.2 | 67 | Citations (PDF) |
| 108 | Structural phase transitions in Si and SiO2crystals via the random phase approximation | 3.4 | 28 | Citations (PDF) |
| 109 | Accurate van der Waals coefficients from density functional theory | 7.5 | 80 | Citations (PDF) |
| 110 | Lattice constants from semilocal density functionals with zero-point phonon correction | 3.4 | 73 | Citations (PDF) |
| 111 | Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method | 3.4 | 207 | Citations (PDF) |
| 112 | Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles | 2.5 | 45 | Citations (PDF) |
| 113 | Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional | 3.4 | 70 | Citations (PDF) |
| 114 | Communication: Ionization potentials in the limit of large atomic number | 2.8 | 42 | Citations (PDF) |
| 115 | When does static correlation scale to the high-density limit as exchange does? | 1.2 | 9 | Citations (PDF) |
| 116 | Long-range van der Waals attraction and alkali-metal lattice constants | 3.4 | 67 | Citations (PDF) |
| 117 | Global Hybrid Functionals: A Look at the Engine under the Hood | 5.1 | 99 | Citations (PDF) |
| 118 | Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits | 3.4 | 55 | Citations (PDF) |
| 119 | The RPA Atomization Energy Puzzle | 5.1 | 79 | Citations (PDF) |
| 120 | Exchange-correlation energy functional based on the Airy-gas reference system | 3.4 | 19 | Citations (PDF) |
| 121 | Exchange-correlation hole of a generalized gradient approximation for solids and surfaces | 3.4 | 90 | Citations (PDF) |
| 122 | Comment on “Functional derivative of the universal density functional in Fock space” | 2.7 | 17 | Citations (PDF) |
| 123 | Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed | 5.1 | 330 | Citations (PDF) |
| 124 | Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry | 8.2 | 609 | Citations (PDF) |
| 125 | Assessment of a density functional with full exact exchange and balanced non-locality of correlation | 2.2 | 18 | Citations (PDF) |
| 126 | Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number | 1.7 | 12 | Citations (PDF) |
| 127 | Assessing the performance of recent density functionals for bulk solids | 3.4 | 946 | Citations (PDF) |
| 128 | Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces | 8.2 | 11,121 | Citations (PDF) |
| 129 | Perdewet al.Reply: | 8.2 | 64 | Citations (PDF) |
| 130 | Discontinuity of the exchange-correlation potential: Support for assumptions used to find it | 2.7 | 93 | Citations (PDF) |
| 131 | Exact-exchange energy density in the gauge of a semilocal density-functional approximation | 2.7 | 114 | Citations (PDF) |
| 132 | Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory | 5.1 | 62 | Citations (PDF) |
| 133 | Simple charge-transfer model to explain the electrical response of hydrogen chains | 2.7 | 21 | Citations (PDF) |
| 134 | Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response | 3.4 | 29 | Citations (PDF) |
| 135 | Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction | 2.7 | 246 | Citations (PDF) |
| 136 | Collapse of the Electron Gas to Two Dimensions in Density Functional Theory | 8.2 | 42 | Citations (PDF) |
| 137 | Understanding and correcting the self-interaction error in the electrical response of hydrogen chains | 2.7 | 55 | Citations (PDF) |
| 138 | High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input | 8.2 | 72 | Citations (PDF) |
| 139 | Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ | 2.8 | 293 | Citations (PDF) |
| 140 | One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy | 2.7 | 38 | Citations (PDF) |
| 141 | Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy | 3.4 | 139 | Citations (PDF) |
| 142 | Exchange and correlation in open systems of fluctuating electron number | 2.7 | 144 | Citations (PDF) |
| 143 | The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry | 2.8 | 555 | Citations (PDF) |
| 144 | Scaling down the Perdew-Zunger self-interaction correction in many-electron regions | 2.8 | 136 | Citations (PDF) |
| 145 | Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids | 8.2 | 99 | Citations (PDF) |
| 146 | Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy | 3.4 | 75 | Citations (PDF) |
| 147 | Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals | 2.8 | 412 | Citations (PDF) |
| 148 | Wave-vector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: Support for nonempirical density functionals | 3.4 | 25 | Citations (PDF) |
| 149 | High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals | 2.7 | 82 | Citations (PDF) |
| 150 | Nonempirical Construction of Current-Density Functionals from Conventional Density-Functional Approximations | 8.2 | 66 | Citations (PDF) |
| 151 | Proper Gaussian Basis Sets for Density Functional Studies of Water Dimers and Trimers | 2.7 | 37 | Citations (PDF) |
| 152 | Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies | 2.5 | 58 | Citations (PDF) |
| 153 | Binding Energy Curves from Nonempirical Density Functionals. I. Covalent Bonds in Closed-Shell and Radical Molecules | 2.5 | 59 | Citations (PDF) |
| 154 | Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics | 2.5 | 85 | Citations (PDF) |
| 155 | Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits | 2.8 | 857 | Citations (PDF) |
| 156 | Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals | 2.7 | 35 | Citations (PDF) |
| 157 | Spin resolution of the electron-gas correlation energy: Positive same spin contributions | 3.4 | 28 | Citations (PDF) |
| 158 | Simple physical picture of the Overhauser screened electron-electron interaction | 3.4 | 23 | Citations (PDF) |
| 159 | Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional | 2.8 | 547 | Citations (PDF) |
| 160 | Electrical Response of Molecular Chains from Density Functional Theory | 8.2 | 144 | Citations (PDF) |
| 161 | Tests of a ladder of density functionals for bulk solids and surfaces | 3.4 | 374 | Citations (PDF) |
| 162 | Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids | 8.2 | 6,692 | Citations (PDF) |
| 163 | Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes | 2.8 | 2,696 | Citations (PDF) |
| 164 | Simple Iterative Construction of the Optimized Effective Potential for Orbital Functionals, Including Exact Exchange | 8.2 | 191 | Citations (PDF) |
| 165 | How metals bind: The deformable-jellium model with correlated electrons | 0.7 | 13 | Citations (PDF) |
| 166 | Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential | 3.4 | 171 | Citations (PDF) |
| 167 | Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model’ ” | 3.4 | 27 | Citations (PDF) |
| 168 | Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut | 2.2 | 48 | Citations (PDF) |
| 169 | Properties of the exchange hole under an appropriate coordinate transformation | 2.8 | 26 | Citations (PDF) |
| 170 | Surface and curvature energies from jellium spheres: Density functional hierarchy and quantum Monte Carlo | 3.4 | 33 | Citations (PDF) |
| 171 | Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities | 3.4 | 78 | Citations (PDF) |
| 172 | Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model | 3.4 | 141 | Citations (PDF) |
| 173 | Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations | 2.7 | 32 | Citations (PDF) |
| 174 | Short-range correlation in the uniform electron gas: Extended Overhauser model | 3.4 | 75 | Citations (PDF) |
| 175 | Density functionals for the strong-interaction limit | 2.7 | 109 | Citations (PDF) |
| 176 | Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality | 3.4 | 115 | Citations (PDF) |
| 177 | Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy | 3.4 | 40 | Citations (PDF) |
| 178 | Comment on “Correlation holes in a spin-polarized dense electron gas” | 3.4 | 9 | Citations (PDF) |
| 179 | Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes | 3.4 | 147 | Citations (PDF) |
| 180 | Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit | 8.2 | 166 | Citations (PDF) |
| 181 | Strictly correlated electrons in density-functional theory | 2.7 | 171 | Citations (PDF) |
| 182 | Trends in the properties and structures of the simple metals from a universal local pseudopotential | 3.4 | 24 | Citations (PDF) |
| 183 | Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation | 8.2 | 829 | Citations (PDF) |
| 184 | Density-functional correction of random-phase-approximation correlation with results for jellium surface energies | 3.4 | 124 | Citations (PDF) |
| 185 | Density functionals from LDA to GGA | 3.2 | 270 | Citations (PDF) |
| 186 | Generalized gradient approximation to the angle- and system-averaged exchange hole | 2.8 | 529 | Citations (PDF) |
| 187 | Pressure-induced phase transitions in solid Si,SiO2,and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals | 3.4 | 79 | Citations (PDF) |
| 188 | Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging | 2.8 | 176 | Citations (PDF) |
| 189 | Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect | 3.4 | 11 | Citations (PDF) |
| 190 | Numerical test of the sixth-order gradient expansion for the kinetic energy:Application to the monovacancy in jellium | 2.7 | 22 | Citations (PDF) |
| 191 | Comment on “Significance of the highest occupied Kohn-Sham eigenvalue” | 3.4 | 403 | Citations (PDF) |
| 192 | Distributions and averages of electron density parameters: Explaining the effects of gradient corrections | 2.8 | 149 | Citations (PDF) |
| 193 | Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] | 8.2 | 14,208 | Citations (PDF) |
| 194 | The adiabatic connection method: a non-empirical hybrid | 2.7 | 237 | Citations (PDF) |
| 195 | Generalized gradient approximation for the exchange-correlation hole of a many-electron system | 3.4 | 6,506 | Citations (PDF) |
| 196 | Generalized Gradient Approximation Made Simple | 8.2 | 205,320 | Citations (PDF) |
| 197 | Rationale for mixing exact exchange with density functional approximations | 2.8 | 6,316 | Citations (PDF) |
| 198 | Long‐range asymptotic behavior of ground‐state wave functions, one‐matrices, and pair densities | 2.8 | 54 | Citations (PDF) |
| 199 | Improving energies by using exact electron densities | 2.7 | 26 | Citations (PDF) |
| 200 | Simple theories for simple metals: Face-dependent surface energies and work functions | 5.3 | 34 | Citations (PDF) |
| 201 | Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory | 2.7 | 353 | Citations (PDF) |
| 202 | DENSITY FUNCTIONALS AND SMALL INTERPARTICLE SEPARATIONS IN ELECTRONIC SYSTEMS | 1.6 | 6 | Citations (PDF) |
| 203 | Dominant density parameters and local pseudopotentials for simple metals | 3.4 | 190 | Citations (PDF) |
| 204 | Spherical voids in the stabilized jellium model: Rigorous theorems and Padé representation of the void-formation energy | 3.4 | 32 | Citations (PDF) |
| 205 | Is the Local Density Approximation Exact for Short Wavelength Fluctuations? | 8.2 | 63 | Citations (PDF) |
| 206 | Size-dependent ionization energy of a metallic cluster: Resolution of the classical image-potential paradox | 3.4 | 61 | Citations (PDF) |
| 207 | Validity of the extended electron-electron cusp condition | 2.7 | 12 | Citations (PDF) |
| 208 | Self-compression of metallic clusters under surface tension | 2.3 | 33 | Citations (PDF) |
| 209 | Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations | 3.4 | 163 | Citations (PDF) |
| 210 | Expectation values in density-functional theory, and kinetic contribution to the exchange-correlation energy | 3.4 | 45 | Citations (PDF) |
| 211 | Formation energies of metallic voids, edges, and steps: Generalized liquid-drop model | 3.4 | 26 | Citations (PDF) |
| 212 | Low-density limit of the correlation energy in the random-phase approximation for charged particles of arbitrary statistics | 3.4 | 3 | Citations (PDF) |
| 213 | Energies of curved metallic surfaces from the stabilized-jellium model | 3.4 | 73 | Citations (PDF) |
| 214 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | 3.4 | 21,683 | Citations (PDF) |
| 215 | Pair-distribution function and its coupling-constant average for the spin-polarized electron gas | 3.4 | 934 | Citations (PDF) |
| 216 | Generalized gradient approximation for the fermion kinetic energy as a functional of the density | 2.2 | 124 | Citations (PDF) |
| 217 | Accurate and simple analytic representation of the electron-gas correlation energy | 3.4 | 24,059 | Citations (PDF) |
| 218 | Liquid-drop model for crystalline metals: Vacancy-formation, cohesive, and face-dependent surface energies | 8.2 | 131 | Citations (PDF) |
| 219 | Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling | 3.4 | 1,411 | Citations (PDF) |
| 220 | Spin scaling of the electron-gas correlation energy in the high-density limit | 3.4 | 327 | Citations (PDF) |
| 221 | Theory of metallic clusters: Asymptotic size dependence of electronic properties | 3.4 | 93 | Citations (PDF) |
| 222 | Generalized gradient approximations for exchange and correlation: A look backward and forward | 2.7 | 365 | Citations (PDF) |
| 223 | Planar-surface charge densities and energies beyond the local-density approximation | 3.4 | 44 | Citations (PDF) |
| 224 | Exchange potentials in density-functional theory | 2.7 | 134 | Citations (PDF) |
| 225 | Stabilized jellium: Structureless pseudopotential model for the cohesive and surface properties of metals | 3.4 | 244 | Citations (PDF) |
| 226 | Jellium work function for all electron densities | 3.4 | 50 | Citations (PDF) |
| 227 | Chemical bond as a test of density-gradient expansions for kinetic and exchange energies | 3.4 | 27 | Citations (PDF) |
| 228 | Energetics of charged metallic particles: From atom to bulk solid | 3.4 | 194 | Citations (PDF) |
| 229 | Indirect-path methods for atomic and molecular energies, and new Koopmans theorems | 2.7 | 20 | Citations (PDF) |
| 230 | Theory of field evaporation of the surface layer in jellium and other metals | 3.4 | 27 | Citations (PDF) |
| 231 | Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation | 3.4 | 4,091 | Citations (PDF) |
| 232 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | 3.4 | 18,245 | Citations (PDF) |
| 233 | Success of quantum mechanical approximations for molecular geometries and electron–nuclear attraction expectation values: Gift of the Coulomb potential? | 2.8 | 34 | Citations (PDF) |
| 234 | Fourth-order gradient expansion of the fermion kinetic energy: Extra terms for nonanalytic densities | 3.4 | 20 | Citations (PDF) |
| 235 | Extrema of the density functional for the energy: Excited states from the ground-state theory | 3.4 | 122 | Citations (PDF) |
| 236 | Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole | 8.2 | 25 | Citations (PDF) |
| 237 | Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms | 2.7 | 941 | Citations (PDF) |
| 238 | Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole | 8.2 | 461 | Citations (PDF) |
| 239 | Reply to "Comment on `Electron removal energies in Kohn-Sham density-functional theory' " | 3.4 | 10 | Citations (PDF) |
| 240 | Can desorption be described by the local density formalism? | 0.1 | 1 | Citations (PDF) |
| 241 | Exact differential equation for the density and ionization energy of a many-particle system | 2.7 | 866 | Citations (PDF) |
| 242 | Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities | 8.2 | 2,426 | Citations (PDF) |
| 243 | Simplified self-interaction correction applied to the energy bands of neon and sodium chloride | 3.4 | 44 | Citations (PDF) |
| 244 | Exchange-correlation energy of a metallic surface: Wave-vector analysis. II | 3.4 | 36 | Citations (PDF) |
| 245 | Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy | 8.2 | 2,864 | Citations (PDF) |
| 246 | Electron removal energies in Kohn-Sham density-functional theory | 3.4 | 109 | Citations (PDF) |
| 247 | Small and large wave-vector behavior for the structure factor of an interacting non-uniform electron gas: A reply | 2.2 | 13 | Citations (PDF) |
| 248 | Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works | 3.4 | 610 | Citations (PDF) |
| 249 | Exchange-correlation energy of a metallic surface: Wave-vector analysis | 3.4 | 990 | Citations (PDF) |
| 250 | Knight shifts and Pauli susceptibilities in alkali metal alloys | 2.3 | 20 | Citations (PDF) |
| 251 | ΔSCF Excitation Energies up a Ladder of Ground-State Density Functionals | 2.5 | 0 | Citations (PDF) |
| 252 | Hartree–Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes | 2.8 | 4 | Citations (PDF) |
| 253 | Electron localization in noncompact covalent bonds captured by the r
2
SCAN+
V
approach | 7.5 | 2 | Citations (PDF) |
| 254 | Reducing self-interaction error in transition-metal oxides with different exact-exchange fractions for energy and density | 3.4 | 2 | Citations (PDF) |
| 255 | Effect of the gradient of the spin polarization in density functional approximations | 2.7 | 0 | Citations (PDF) |
| 256 | Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction | 5.1 | 0 | Citations (PDF) |
