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.