Energy correction for isolated impurities under periodic boundary conditions

被引：19

作者：

Nozaki, H ^{[1
]}

Itoh, S ^{[1
]}

机构：

[1] Toshiba Corp, Adv Mat & Devices Lab, Ctr Corp Res & Dev, Saiwai Ku, Kawasaki, Kanagawa 2128582, Japan

来源：

PHYSICAL REVIEW E | 2000年 / 62卷 / 01期

关键词：

D O I：

10.1103/PhysRevE.62.1390

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The Coulomb energy of aperiodic systems was investigated. To treat completely isolated disorder in infinite systems, energy correction for a supercell method is presented. We discuss a definition of the correction term, and then consider a direct approach taking into account interactions between charge distribution and an indirect approach based on a multipole expansion. In test calculations for isotropic-charged, anisotropic-charged, and neutral impurities, impurity energies independent of supercell sizes were obtained. The present energy correction can be applied to arbitrary systems and is expected to realize more practical simulations for aperiodic systems.

引用

页码：1390 / 1396

页数：7

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