A heterogeneous space-time full approximation storage multilevel method for molecular dynamics simulations

A heterogeneous space–time full approximation storage (HFAS) multilevel formulation for molecular dynamics simulations is developed. The method consists of a waveform Newton smoothing that produces initial space–time iterates and a coarse model correction. The formulation is coined as heterogeneous...

Celý popis

Uložené v:
Podrobná bibliografia
Vydané v:International journal for numerical methods in engineering Ročník 73; číslo 3; s. 407 - 426
Hlavní autori: Waisman, Haim, Fish, Jacob
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Chichester, UK John Wiley & Sons, Ltd 15.01.2008
Wiley
Predmet:
Applied sciences
Computational techniques
Computer science; control theory; systems
Computer systems and distributed systems. User interface
Exact sciences and technology
FAS
Fundamental areas of phenomenology (including applications)
Hessian matrix
Mathematical methods in physics
molecular dynamics integration
multigrid
Physics
Software
space-time multilevel
waveform relaxation
Harmonic
molecular dynamics integration
Parallel algorithm
Newmark method
Molecular dynamics method
Molecular dynamics
Iterative method
Modeling
Predictor corrector method
Interatomic potential
Multigrid
Implicit theory
waveform relaxation
Hessian matrix
FAS
space-time multilevel
Dynamic model
Time integration
Parallelization
ISSN:0029-5981, 1097-0207
On-line prístup:Získať plný text
Tagy: Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
Popis
Shrnutí:A heterogeneous space–time full approximation storage (HFAS) multilevel formulation for molecular dynamics simulations is developed. The method consists of a waveform Newton smoothing that produces initial space–time iterates and a coarse model correction. The formulation is coined as heterogeneous since it permits different interatomic potentials to be applied at different physical scales. This results in a flexible framework for physics coupling. Time integration is performed in windows using the implicit Newmark predictor–corrector method that permits larger time integration steps than the explicit method. The size of the time steps is governed by accuracy rather than by stability considerations of the algorithm. We study three different variants of the method: the Picard iteration, constrained dynamics and force splitting. Numerical examples show that FAS based on force splitting provides significant time savings compared to standard explicit methods and alternative implicit space–time schemes. Parallel studies of the Picard iteration on harmonic problems illustrate the time parallelization effect that leads to a superior parallel performance compared to explicit methods. Copyright © 2007 John Wiley & Sons, Ltd.
Bibliografia:istex:1AB6271BB617BCBD6AD044F57A4B30A6F0EB21E8
ark:/67375/WNG-TJQ0DQTH-D
ArticleID:NME2078
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0029-5981
1097-0207
DOI:10.1002/nme.2078