Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

Gregory S. Ho; Vincent L. Lignères; Emily A. Carter

doi:10.1103/PhysRevB.78.045105

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

Gregory S. Ho
, Vincent L. Lignères
, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.

Original language	English (US)
Article number	045105
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	78
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.78.045105
State	Published - Jul 8 2008

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.78.045105

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abstract = "We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.",

author = "Ho, \{Gregory S.\} and Lign{\`e}res, \{Vincent L.\} and Carter, \{Emily A.\}",

year = "2008",

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Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions. / Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 78, No. 4, 045105, 08.07.2008.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

AU - Ho, Gregory S.

AU - Lignères, Vincent L.

AU - Carter, Emily A.

PY - 2008/7/8

Y1 - 2008/7/8

N2 - We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.

AB - We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.

UR - https://www.scopus.com/pages/publications/47349116098

UR - https://www.scopus.com/pages/publications/47349116098#tab=citedBy

U2 - 10.1103/PhysRevB.78.045105

DO - 10.1103/PhysRevB.78.045105

M3 - Article

AN - SCOPUS:47349116098

SN - 1098-0121

VL - 78

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 4

M1 - 045105

ER -

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

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