An algorithm for large scale density matrix renormalization group calculations

被引：173

作者：

Chan, GKL ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 07期

关键词：

All Open Access; Green;

D O I：

10.1063/1.1638734

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 describe in detail our high-performance density matrix renormalization group (DMRG) algorithm for solving the electronic Schrodinger equation. We illustrate the linear scalability of our algorithm with calculations on up to 64 processors. The use of massively parallel machines in conjunction with our algorithm considerably extends the range of applicability of the DMRG in quantum chemistry. (C) 2004 American Institute of Physics.

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页码：3172 / 3178

页数：7

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