Generation of functional derivatives in Kohn-Sham density-functional theory
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract
A general procedure is presented for obtaining the form of exchange-correlation potentials arising from semilocal electron density functionals. The procedure is implemented as a Mathematica program, which can be used to obtain functional derivatives both in terms of the density and its gradients, and also as an explicit function of position for the case that the density is specified.
Title of program: fderiv
Catalogue Id: ADFH_v1_0
Nature of problem
The exchange-correlation potential in Kohn-Sham density-functional theory.
Versions of this program held in the CPC repository in Mendeley Data
ADFH_v1_0; fderiv; 10.1016/S0010-4655(96)00161-0
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-02
