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Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
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Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Kaplan, Aaron D. ; Santra, Biswajit ; Bhattarai, Puskar ; Wagle, Kamal ; Chowdhury, Shah Tanvir ur Rahman ; Bhetwal, Pradeep ; Yu, Jie ; Tang, Hong ; Burke, Kieron ; Levy, Mel ; Perdew, John P.

The Journal of chemical physics, 2020-08, Vol.153 (7), p.074114-074114 [Periódico revisado por pares]

Melville: American Institute of Physics

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2
Locality of correlation in density functional theory
Locality of correlation in density functional theory
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Locality of correlation in density functional theory

Burke, Kieron ; Cancio, Antonio ; Gould, Tim ; Pittalis, Stefano

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054112-054112 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Material Type:
Artigo 		Adicionar ao Meu Espaço

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Kaplan, Aaron D. ; Santra, Biswajit ; Bhattarai, Puskar ; Wagle, Kamal ; Chowdhury, Shah Tanvir ur Rahman ; Bhetwal, Pradeep ; Yu, Jie ; Tang, Hong ; Burke, Kieron ; Levy, Mel ; Perdew, John P.

The Journal of chemical physics, 2020-08, Vol.153 (7) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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4
Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
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Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

Eich, F. G. ; Hellgren, Maria

The Journal of chemical physics, 2014-12, Vol.141 (22) [Periódico revisado por pares]

United States

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5
Electron density, Kohn-Sham frontier orbitals, and Fukui functions
Electron density, Kohn-Sham frontier orbitals, and Fukui functions
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Electron density, Kohn-Sham frontier orbitals, and Fukui functions

YANG, W ; PARR, R. G ; PUCCI, R

The Journal of chemical physics, 1984-09, Vol.81 (6), p.2862-2863 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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6
Second hyperpolarizability of Hückel rings : analytical results for size and alternation dependencies
Second hyperpolarizability of Hückel rings : analytical results for size and alternation dependencies
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Second hyperpolarizability of Hückel rings : analytical results for size and alternation dependencies

SPANO, F. C ; SOOS, Z. G

The Journal of chemical physics, 1993-12, Vol.99 (11), p.9265-9271 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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7
A classical fluid-like approach to the density-functional formalism of many-electron systems
A classical fluid-like approach to the density-functional formalism of many-electron systems
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A classical fluid-like approach to the density-functional formalism of many-electron systems

GHOSH, S. K ; BERKOWITZ, M

The Journal of chemical physics, 1985-01, Vol.83 (6), p.2976-2983 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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8
Model potential calculations for second-row transition metal molecules within the local-spin-density method
Model potential calculations for second-row transition metal molecules within the local-spin-density method
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Model potential calculations for second-row transition metal molecules within the local-spin-density method

ANDZELM, J ; RADZIO, E ; SALAHUB, D. R

The Journal of chemical physics, 1985-11, Vol.83 (9), p.4573-4580 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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9
Local-density Hartree-Fock theory of electronic states of molecules with self-interaction correction
Local-density Hartree-Fock theory of electronic states of molecules with self-interaction correction
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Local-density Hartree-Fock theory of electronic states of molecules with self-interaction correction

PEDERSON, M. R ; HEATON, R. A ; LIN, C. C

The Journal of chemical physics, 1984-03, Vol.80 (5), p.1972-1975 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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10
Density-functional theory with self-interaction correction: application to the lithium molecule
Density-functional theory with self-interaction correction: application to the lithium molecule
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Density-functional theory with self-interaction correction: application to the lithium molecule

PEDERSON, M. R ; HEATON, R. A ; LIN, C. C

The Journal of chemical physics, 1985, Vol.82 (6), p.2688-2699 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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