Direct minimization technique for metals in density functional theory

被引：49

作者：

Freysoldt, Christoph ^{[1
]}

Boeck, Sixten ^{[1
]}

Neugebauer, Joerg ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40227 Dusseldorf, Germany

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 24期

关键词：

density functional theory; Fermi level; free energy; molybdenum; wave functions; TOTAL-ENERGY CALCULATIONS; INITIO MOLECULAR-DYNAMICS; WAVE BASIS-SET;

D O I：

10.1103/PhysRevB.79.241103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a scheme to solve the Kohn-Sham equations of density functional theory using orthonormal wave functions and an independent pseudo-Hamiltonian matrix. Our ansatz is based on a direct minimization of the electronic free energy with conjugate-gradient techniques. In contrast to previous approaches, continuous changes in the occupation numbers and subspace rotations are naturally included and allow therefore for exponential convergence. The algorithm is demonstrated for Mo bulk and surfaces.

引用

页数：4

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