Hybrid atomistic simulation methods for materials systems

被引：129

作者：

Bernstein, N. ^{[1
]}

Kermode, J. R. ^{[2
,3
]}

Csanyi, G. ^{[3
]}

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[2] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England

[3] Univ Cambridge, Engn Lab, Cambridge CB2 1PZ, England

来源：

REPORTS ON PROGRESS IN PHYSICS | 2009年 / 72卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; FINNIS-SINCLAIR POTENTIALS; QUASI-CONTINUUM MODELS; TIGHT-BINDING; DENSITY-MATRIX; PARALLEL COMPUTERS; QM/MM APPROACH; CRACK TIP; SILICON; FRACTURE;

D O I：

10.1088/0034-4885/72/2/026501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We review recent progress in the methodology of hybrid quantum/classical (QM/MM) atomistic simulations for solid-state systems, from the earliest reports in 1993 up to the latest results. A unified terminology is defined into which the various and disparate schemes fit, based on whether the information from the QM and MM calculations is combined at the level of energies or forces. We discuss the pertinent issues for achieving 'seamless' coupling, the advantages and disadvantages of the proposed schemes and summarize the applications and scientific results that have been obtained to date.

引用

页数：25

共 84 条

[1] Dynamic fracture of silicon: Concurrent simulation of quantum electrons, classical atoms, and the continuum solid [J].

Abraham, FF ;

Bernstein, N ;

Broughton, JQ ;

Hess, D .

MRS BULLETIN, 2000, 25 (05) :27-32

[2] GENERALIZED LANGEVIN EQUATION APPROACH FOR ATOM-SOLID-SURFACE SCATTERING - GENERAL FORMULATION FOR CLASSICAL SCATTERING OFF HARMONIC SOLIDS [J].

ADELMAN, SA ;

DOLL, JD .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (06) :2375-2388

[3] Theoretical study of the hydrogen relay dissociation of water molecules on Si(001) surfaces [J].

Akagi, K ;

Tsukada, M .

SURFACE SCIENCE, 1999, 438 (1-3) :9-17

[4]

[Anonymous], CHEMSH COMP CHEM SHE

[5] Environment-dependent interatomic potential for bulk silicon [J].

Bazant, MZ ;

Kaxiras, E ;

Justo, JF .

PHYSICAL REVIEW B, 1997, 56 (14) :8542-8552

[6] Effects of H2O on Si fracture:: a hybrid quantum-classical simulation [J].

Belkada, R ;

Igarashi, T ;

Ogata, S .

COMPUTATIONAL MATERIALS SCIENCE, 2004, 30 (3-4) :195-201

[7] Lattice trapping barriers to brittle fracture [J].

Bernstein, N ;

Hess, DW .

PHYSICAL REVIEW LETTERS, 2003, 91 (02)

[8] Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems [J].

Bernstein, N .

EUROPHYSICS LETTERS, 2001, 55 (01) :52-58

[9] Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon [J].

Bernstein, N ;

Kaxiras, E .

PHYSICAL REVIEW B, 1997, 56 (16) :10488-10496

[10] An embedding scheme based on quantum linear-scaling methods [J].

Bowler, DR ;

Gillan, MJ .

CHEMICAL PHYSICS LETTERS, 2002, 355 (3-4) :306-310

← 1 2 3 4 5 6 7 8 9 →