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Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Calculation of the average properties of atoms in molecules. II
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Link between the kinetic‐ and exchange‐energy functionals in the generalized gradient approximation
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Non‐local relation between kinetic and exchange energy densities in Hartree–Fock theory
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Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement
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An Introduction to Orbital-Free Density Functional Theory
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Electron density near the nucleus of a large atom
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Density Functional Theory of Atoms and Molecules
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Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
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Born–Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals
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Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
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Density-functional theory of atoms and molecules
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On the extended Thomas-Fermi approximation to the kinetic energy density
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The extended Thomas-Fermi density matrix
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Partial summation of gradient expansion of canonical density matrix
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Generalized gradient approximation for the fermion kinetic energy as a functional of the density
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Density-Functional Theory
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Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods
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Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
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Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
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Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional
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Some functional relations in the density functional theory of finite interacting electronic systems
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Linear-scaling parallel algorithms for the first principles treatment of metals
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Roothaan-Hartree-Fock atomic wavefunctions
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The role of the kinetic energy density in approximations to the exchange energy
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The calculation of atomic fields
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Challenges for Density Functional Theory
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
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Density Scaling of Noninteracting Kinetic Energy Functionals
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Density Functional Partition Theory with Fractional Occupations
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Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
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Frozen density functional approach for ab initio calculations of solvated molecules
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Theory for the Forces between Closed-Shell Atoms and Molecules
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Improving the orbital-free density functional theory description of covalent materials
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Density scaling and exchange-correlation energy
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Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
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Kinetic energy density study of some representative semilocal kinetic energy functionals
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Hybridab initioKohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
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Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory
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A subsystem density-functional theory approach for the quantum chemical treatment of proteins
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Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems
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Fractional spins and static correlation error in density functional theory
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Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density
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The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
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Exact nonadditive kinetic potentials for embedded density functional theory
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Property-optimized Gaussian basis sets for molecular response calculations
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Frozen density embedding with hybrid functionals
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On the functional derivative of the kinetic energy density functional
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Local asymptotic gradient corrections to the energy functional of an electron gas
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The gradient expansions of the kinetic energy and the mean momentum for light diatomic molecules
inferredcites →https://doi.org/10.1063/1.466274openalex-snapshot
Tests of nonlocal kinetic energy functionals
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Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case
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On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
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Spin-dependent gradient correction for more accurate atomization energies of molecules
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Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
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An atomic kinetic energy functional with full Weizsacker correction
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LXXXII. The binding energy of the Thomas-Fermi Atom
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Bounds to expectation values and exponentially decreasing upper bounds to the one-electron density of atoms
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Density functional theory and the von Weizsacker method
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Extension of the Thomas-Fermi-Dirac-Weizsacker model: four-order gradient corrections to the kinetic energy
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A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
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Ab initio molecular dynamics with an orbital-free density functional
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Statistical Theory of Many-Electron Systems. General Considerations Pertaining to the Thomas-Fermi Theory
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Self-Consistent Equations Including Exchange and Correlation Effects
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On the Quantum Correction For Thermodynamic Equilibrium
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Quantum Statistics of Almost Classical Assemblies
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Spin-density gradient expansion for the kinetic energy
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Sixth-order term of the gradient expansion of the kinetic-energy density functional
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Gradient correction in Thomas-Fermi theory
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Various functionals for the kinetic energy density of an atom or molecule
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Kinetic-energy functionals via Padé approximations
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Exact properties of the Pauli potential for the square root of the electron density and the kinetic energy functional
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Conjoint gradient correction to the Hartree-Fock kinetic- and exchange-energy density functionals
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Comparison of kinetic-energy density functionals
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Two electrons in an external oscillator potential: Particular analytic solutions of a Coulomb correlation problem
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Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional
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Electron density near the nucleus of a large atom
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Kinetic-energy density functional: Atoms and shell structure
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Expansions of density functionals in terms of homogeneous functionals:Justification and nonlocal representation of the kinetic energy, exchange energy,and classical Coulomb repulsion energy for atoms
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Numerical test of the sixth-order gradient expansion for the kinetic energy:Application to the monovacancy in jellium
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Kinetic-energy density functionals based on the homogeneous response function applied to one-dimensional fermion systems
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Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory
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Electronic-structure kinetic-energy functional based on atomic local-scaling transformations
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Challenge of creating accurate and effective kinetic-energy functionals
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Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsäcker functional
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Relevance of coordinate and particle-number scaling in density-functional theory
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Nonlocal approximation to the exchange potential and kinetic energy of an inhomogeneous electron gas
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Nonlocal kinetic energy functional for nonhomogeneous electron systems
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Density dependence of the dielectric constant of rare-gas crystals
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Self-consistently determined properties of solids without band-structure calculations
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Kinetic-energy functional of the electron density
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Accurate and simple analytic representation of the electron-gas correlation energy
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Orbital-free kinetic-energy functionals for first-principles molecular dynamics
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Total-energy calculations using a gradient-expanded kinetic-energy functional
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Further orbital-free kinetic-energy functionals forabinitiomolecular dynamics
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Nonlocal kinetic-energy-density functionals
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Kinetic-energy functionals studied by surface calculations
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Nonlocal symmetrized kinetic-energy density functional: Application to simple surfaces
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Orbital-free kinetic-energy functionals for the nearly free electron gas
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Orbital-free kinetic-energy density functionals with a density-dependent kernel
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Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
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Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules
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Properties of constraint-based single-point approximate kinetic energy functionals
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Nonlocal orbital-free kinetic energy density functional for semiconductors
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Correlation energy functional from jellium surface analysis
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Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis
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Toward an orbital-free density functional theory of transition metals based on an electron density decomposition
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Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials
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Semiclassical Origins of Density Functionals
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Semiclassical Neutral Atom as a Reference System in Density Functional Theory
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Finding Density Functionals with Machine Learning
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Generalized Gradient Approximation Made Simple
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Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Insights into Current Limitations of Density Functional Theory
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Quantum Corrections to the Thomas–Fermi Approximation—The Kirzhnits Method
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Non-empirical derivation of the parameter in the B88 exchange functional
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Analysis of the Λb → Λℓ+ℓ− transition in the SM4 using form factors from full QCD
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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FDE-vdW: A van der Waals inclusive subsystem density-functional theory
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Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals
inferred← citeshttps://doi.org/10.1063/1.4942016openalex-snapshot
Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
inferred← citeshttps://doi.org/10.1063/1.4959899openalex-snapshot
Rovibrational states of Wigner molecules in spherically symmetric confining potentials
inferred← citeshttps://doi.org/10.1063/1.4975092openalex-snapshot
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
inferred← citeshttps://doi.org/10.1063/1.5023926openalex-snapshot
Nonlocal kinetic energy functionals by functional integration
inferred← citeshttps://doi.org/10.1063/1.5048907openalex-snapshot
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
inferred← citeshttps://doi.org/10.1063/1.5095072openalex-snapshot
Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals
inferred← citeshttps://doi.org/10.1063/5.0015042openalex-snapshot
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression
inferred← citeshttps://doi.org/10.1063/5.0040973openalex-snapshot
Analysis of the kinetic energy functional in the generalized gradient approximation
inferred← citeshttps://doi.org/10.1063/5.0063629openalex-snapshot
Accurate parameterization of the kinetic energy functional
inferred← citeshttps://doi.org/10.1063/5.0065217openalex-snapshot
Accurate parameterization of the kinetic energy functional for calculations using exact-exchange
inferred← citeshttps://doi.org/10.1063/5.0100797openalex-snapshot
Orbital-free methods for plasmonics: Linear response
inferred← citeshttps://doi.org/10.1063/5.0175689openalex-snapshot
Machine learning of kinetic energy densities with target and feature smoothing: Better results with fewer training data
inferred← citeshttps://doi.org/10.1063/5.0278570openalex-snapshot
Semilocal Pauli kinetic potential for orbital-free density functional theory, with an application to jellium clusters
inferred← citeshttps://doi.org/10.1073/pnas.2419413121openalex-snapshot
A hybrid meta on-top functional for multiconfiguration pair-density functional theory
inferred← citeshttps://doi.org/10.1080/00268976.2015.1113314openalex-snapshot
Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component
inferred← citeshttps://doi.org/10.1080/00268976.2016.1246757openalex-snapshot
Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms
inferred← citeshttps://doi.org/10.1088/2516-1075/ad7e8dopenalex-snapshot
A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
inferred← citeshttps://doi.org/10.1088/2516-1075/adc055openalex-snapshot
Oscillator strengths from Frozen Density Embedding Theory based calculations
inferred← citeshttps://doi.org/10.1088/2516-1075/ae55ecopenalex-snapshot
Kinetic energy density functional: advances, challenges, and future directions
inferred← citeshttps://doi.org/10.1103/physrevb.100.041105openalex-snapshot
Orbital-free density functional theory correctly models quantum dots when asymptotics, nonlocality, and nonhomogeneity are accounted for
inferred← citeshttps://doi.org/10.1103/physrevb.101.165144openalex-snapshot
Methods to generate reference total and Pauli kinetic potentials
inferred← citeshttps://doi.org/10.1103/physrevb.103.155127openalex-snapshot
Nonlocal kinetic energy functionals in real space using a Yukawa-potential kernel: Properties, linear response, and model functionals
inferred← citeshttps://doi.org/10.1103/physrevb.104.045118openalex-snapshot
Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces
inferred← citeshttps://doi.org/10.1103/physrevb.104.235110openalex-snapshot
Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.91.035126openalex-snapshot
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
inferred← citeshttps://doi.org/10.1103/physrevb.92.235145openalex-snapshot
Spin-dependent optimized effective potential formalism for open and closed systems
inferred← citeshttps://doi.org/10.1103/physrevb.93.205405openalex-snapshot
Quantum hydrodynamic theory for plasmonics: Impact of the electron density tail
inferred← citeshttps://doi.org/10.1103/physrevb.95.115153openalex-snapshot
Jellium-with-gap model applied to semilocal kinetic functionals
inferred← citeshttps://doi.org/10.1103/physrevb.95.245434openalex-snapshot
Current-dependent potential for nonlocal absorption in quantum hydrodynamic theory
inferred← citeshttps://doi.org/10.1103/physrevb.97.205137openalex-snapshot
Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory
inferred← citeshttps://doi.org/10.1103/physrevresearch.4.043033openalex-snapshot
Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory
inferred← citeshttps://doi.org/10.1103/physrevx.11.011049openalex-snapshot
Laplacian-Level Quantum Hydrodynamic Theory for Plasmonics
inferred← citeshttps://doi.org/10.1142/s0129183122500449openalex-snapshot
Development of novel kinetic energy functional for orbital-free density functional theory applications
inferred← citeshttps://doi.org/10.11648/j.ijssam.20240902.12openalex-snapshot
New Functional Orbital-free Within DFT for Metallic Systems
inferred← citeshttps://doi.org/10.3390/books978-3-0365-4973-6openalex-snapshot
Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
inferred← citeshttps://doi.org/10.3390/computation10020030openalex-snapshot
Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives
inferred← citeshttps://doi.org/10.3390/computation4020019openalex-snapshot
Kinetic and Exchange Energy Densities near the Nucleus
inferred← citeshttps://doi.org/10.3390/computation7040065openalex-snapshot
The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development
inferred← citeshttps://doi.org/10.70675/8d41f79fz64efz474ezb262z8ae3fae946a6openalex-snapshot
Étude théorique des propriétés magnétiques de matériaux fortement corrélés et potentiellement multiferroïques à base de cuivre
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