Multiscale hybrid simulation methods for material systems

被引：37

作者：

Csányi, G

Albaret, T

Moras, G

Payne, MC

De Vita, A

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

[2] Univ Lyon 1, Lab Phys Mat Condensee & Nanostruct, F-69622 Villeurbanne, France

[3] Kings Coll London, Dept Phys, London WC2R 2LS, England

[4] Univ Trieste, INFM DEMOCRITOS, Natl Simulat Ctr, Trieste, Italy

[5] Univ Trieste, Ctr Excellence Nanostruct Mat, Trieste, Italy

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 27期

关键词：

D O I：

10.1088/0953-8984/17/27/R02

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We review recent progress in the field of multiscale hybrid computer simulations of materials, and present an overview of a novel scheme that links arbitrary atomistic simulation techniques together in a truly seamless manner. Rather than constructing a new hybrid Hamiltonian that combines different models, we use a unique short range classical potential and continuously tune its parameters to reproduce the atomic trajectories at the prescribed level of accuracy throughout the system.

引用

收藏

页码：R691 / R703

页数：13

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