A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals

被引：128

作者：

Kudin, KN

Scuseria, GE

机构：

[1] Rice Univ, Rice Quantum Inst, Ctr Nanoscale Sci & Technol, Houston, TX 77005 USA

[2] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 289卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00468-0

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：

An efficient implementation of the Gaussian very fast multipole method (GvFMM) for periodic systems (pGvFMM) is presented. Relevant details of our algorithm are discussed and linear scaling properties with unit cell size demonstrated on benchmarks using minimum and double-zeta bases on solid NaCl, (5,5) and (10,10) carbon nanotubes containing up to 960 atoms in the unit cell. (C) 1998 Elsevier Science B.V. All rights reserved.

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页码：611 / 616

页数：6

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