Generalized nonlocal kinetic energy density functionals based on the von Weizsacker functional

被引:17
|
作者
Garcia-Aldea, David [1 ,2 ]
Alvarellos, Jose E. [2 ]
机构
[1] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA
[2] UNED, Dept Fis Fundamental, E-28080 Madrid, Spain
关键词
ATOMS;
D O I
10.1039/c2cp23142e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We generalize the ideas behind the procedure for the construction of kinetic energy density functionals with a nonlocal term based on the structure of the von Weizsacker functional, and present several types of nonlocal terms. In all cases, the functionals are constructed such that they reproduce the linear response function of the homogeneous electron gas. These functionals are designed by rewriting the von Weizsacker functional with the help of a parameter beta that determines the power of the electron density in the expression, a strategy we have previously used in the generalization of Thomas-Fermi nonlocal functionals. Benchmark calculations in localized systems have been performed with these functionals to test both their relative errors and the quality of their local behavior. We have obtained competitive results when compared to semilocal and previous nonlocal functionals, the generalized nonlocal von Weizsacker functionals giving very good results for the total kinetic energies and improving the local behavior of the kinetic energy density. In addition, all the functionals discussed in this paper, when using an adequate reference density, can be evaluated as a single integral in momentum space, resulting in a quasilinear scaling for the computational cost.
引用
收藏
页码:1756 / 1767
页数:12
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