On spectral quadrature for linear-scaling Density Functional Theory

被引：33

作者：

Suryanarayana, Phanish ^{[1
]}

机构：

[1] Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 584卷

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; BINDING MOLECULAR-DYNAMICS; CONSISTENT-FIELD THEORY; MATRIX; PURIFICATION;

D O I：

10.1016/j.cplett.2013.08.035

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 provide a unified description of the Fermi operator expansion and recursion methods within the technique of spectral quadrature. Through rigorous error estimates, we prove that this approach is linear-scaling, stable and exponentially convergent. We use this analysis to determine the influence of smearing, band-gap, position of Fermi energy, and spectral width of the Hamiltonian on the convergence rates obtained in practical calculations. Additionally, we establish that super-geometric convergence can be achieved when the erfc function is used for smearing. We validate the spectral quadrature method and the accuracy of our analysis by means of selected examples. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：182 / 187

页数：6

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