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Refinado por: Nome da Publicação: The Journal Of Chemical Physics remover
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A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
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A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

Lee, Joonho ; Morales, Miguel A. ; Malone, Fionn D.

The Journal of chemical physics, 2021-02, Vol.154 (6), p.064109-064109 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Perspective: Treating electron over-delocalization with the DFT+U method
Perspective: Treating electron over-delocalization with the DFT+U method
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Perspective: Treating electron over-delocalization with the DFT+U method

Kulik, Heather J

The Journal of chemical physics, 2015-06, Vol.142 (24), p.240901-240901 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Perspective: How good is DFT for water?
Perspective: How good is DFT for water?
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Perspective: How good is DFT for water?

Gillan, Michael J. ; Alfè, Dario ; Michaelides, Angelos

The Journal of chemical physics, 2016-04, Vol.144 (13), p.130901-130901 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
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Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Furness, James W. ; Kaplan, Aaron D. ; Ning, Jinliang ; Perdew, John P. ; Sun, Jianwei

The Journal of chemical physics, 2022-01, Vol.156 (3), p.034109-034109 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory
Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory
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Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory

Shimazaki, Tomomi ; Tachikawa, Masanori

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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6
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

Tran, Fabien ; Stelzl, Julia ; Blaha, Peter

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204120-204120 [Periódico revisado por pares]

United States: American Institute of Physics

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7
An improved chain of spheres for exchange algorithm
An improved chain of spheres for exchange algorithm
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An improved chain of spheres for exchange algorithm

Helmich-Paris, Benjamin ; de Souza, Bernardo ; Neese, Frank ; Izsák, Róbert

The Journal of chemical physics, 2021-09, Vol.155 (10), p.104109-104109 [Periódico revisado por pares]

Melville: American Institute of Physics

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8
Range-separated hybrid density functionals made simple
Range-separated hybrid density functionals made simple
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Range-separated hybrid density functionals made simple

Brémond, Éric ; Pérez-Jiménez, Ángel José ; Sancho-García, Juan Carlos ; Adamo, Carlo

The Journal of chemical physics, 2019-05, Vol.150 (20), p.201102-201102 [Periódico revisado por pares]

United States: American Institute of Physics

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9
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Zope, Rajendra R. ; Yamamoto, Yoh ; Diaz, Carlos M. ; Baruah, Tunna ; Peralta, Juan E. ; Jackson, Koblar A. ; Santra, Biswajit ; Perdew, John P.

The Journal of chemical physics, 2019-12, Vol.151 (21), p.214108-214108 [Periódico revisado por pares]

United States: American Institute of Physics

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10
The ONETEP linear-scaling density functional theory program
The ONETEP linear-scaling density functional theory program
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The ONETEP linear-scaling density functional theory program

Prentice, Joseph C. A. ; Aarons, Jolyon ; Womack, James C. ; Allen, Alice E. A. ; Andrinopoulos, Lampros ; Anton, Lucian ; Bell, Robert A. ; Bhandari, Arihant ; Bramley, Gabriel A. ; Charlton, Robert J. ; Clements, Rebecca J. ; Cole, Daniel J. ; Constantinescu, Gabriel ; Corsetti, Fabiano ; Dubois, Simon M.-M. ; Duff, Kevin K. B. ; Escartín, José María ; Greco, Andrea ; Hill, Quintin ; Lee, Louis P. ; Linscott, Edward ; O’Regan, David D. ; Phipps, Maximillian J. S. ; Ratcliff, Laura E. ; Serrano, Álvaro Ruiz ; Tait, Edward W. ; Teobaldi, Gilberto ; Vitale, Valerio ; Yeung, Nelson ; Zuehlsdorff, Tim J. ; Dziedzic, Jacek ; Haynes, Peter D. ; Hine, Nicholas D. M. ; Mostofi, Arash A. ; Payne, Mike C. ; Skylaris, Chris-Kriton

The Journal of chemical physics, 2020-05, Vol.152 (17), p.174111-174111 [Periódico revisado por pares]

United States: American Institute of Physics

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