Multidomain decomposition approach to large-scale electronic structure calculations

被引：14

作者：

Varga, K. ^{[1
]}

机构：

[1] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 04期

关键词：

BINDING MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; SYSTEM-SIZE; EIGENVALUE PROBLEMS; ITERATIVE MINIMIZATION; LOCALIZED ORBITALS; MATRIX SEARCH; DIAGONALIZATION; ALGORITHM; ATOMS;

D O I：

10.1103/PhysRevB.81.045109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An electronic structure calculation is presented which is based on a multidomain decomposition of the coordinate space. Using the Green's operator the electron density is calculated without calculating the Kohn-Sham single-particle states, thus avoiding matrix diagonalizations. The method is simple to implement and easy to parallelize. The approach is tested on nanosystems containing over 10 000 atoms using a single processor.

引用

页数：8

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