Electronic energy minimisation with ultrasoft pseudopotentials

被引:120
作者
Hasnip, PJ
Pickard, CJ
机构
[1] Univ Cambridge, Dept Mat Sci & Met, Atomist Simulat Grp, Cambridge CB2 3QZ, England
[2] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England
基金
英国工程与自然科学研究理事会;
关键词
eigenvalue problem; preconditioning; ultrasoft pseudopotentials; electronic structure;
D O I
10.1016/j.cpc.2005.07.011
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
The introduction of ultrasoft pseudopotentials transforms the Schrodinger equation into a generalised eigenvalue problem with metric S, and in order to obtain the correct contravariant gradient the inverse of the S-matrix must be applied. We present an analytic derivation of the inverse S-matrix and a Hermitian preconditioning operator suitable for use in ultrasoft schemes. We show how the preconditioner may be calculated semi-analytically and applied without the need to store the matrix explicitly. The new scheme has been implemented within Castep, a plane-wave DFT program, and shown to offer considerable improvements over standard schemes for a set of representative test cases, as well as a SrTiO3 system of particular scientific interest. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码:24 / 29
页数:6
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