A MinMax self-consistent-field approach for auxiliary density functional theory

被引：53

作者：

Koester, Andreas M. ^{[1
]}

del Campo, Jorge M. ^{[1
]}

Janetzko, Florian ^{[1
]}

Zuniga-Gutierrez, Bernardo ^{[1
]}

机构：

[1] CINVESTAV, Dept Quim, Mexico City 07000, DF, Mexico

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 11期

关键词：

convergence; density functional theory; iterative methods; SCF calculations; variational techniques; CONVERGENCE ACCELERATION; LINEAR-COMBINATION; GEOMETRY OPTIMIZATION; NUMERICAL-INTEGRATION; CORRELATION ENERGIES; QUANTUM-CHEMISTRY; DIIS METHOD; BASIS-SETS; AB-INITIO; SCF;

D O I：

10.1063/1.3080618

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：

A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary density functional theory. It is shown that the SCF convergence can be guided by the fitting coefficients that arise from the variational fitting of the Coulomb potential. An in-core direct inversion of the iterative subspace (DIIS) algorithm is presented. Due to its reduced memory demand this new in-core DIIS method can be applied without overhead to very large systems with tens of thousands of basis and auxiliary functions. Due to the new DIIS error definition systems with fractional occupation numbers can be treated, too.

引用

页数：8

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