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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

作     者:Gregory S. Ho Vincent L. Lignères Emily A. Carter 

作者机构:Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544-5263 USA 

出 版 物:《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期:2008年第78卷第4期

页      面:045105-045105页

核心收录:

学科分类:0808[工学-电气工程] 0809[工学-电子科学与技术(可授工学、理学学位)] 07[理学] 0805[工学-材料科学与工程(可授工学、理学学位)] 0702[理学-物理学] 

摘      要:We derive an analytic form of the Wang-Govind-Carter (WGC) [Wang et al., Phys. Rev. B 60, 16350 (1999)] 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.

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