Multiscale hybrid simulation methods for material systems

G Csanyi; T Albaret; G Moras; M C Payne; A De Vita

doi:10.1088/0953-8984/17/27/R02

Multiscale hybrid simulation methods for material systems

G Csanyi, T Albaret, G Moras, M C Payne, A De Vita

Physics

Research output: Contribution to journal › Literature review › peer-review

41 Citations (Scopus)

Abstract

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

Original language	English
Pages (from-to)	R691 - R703
Journal	JOURNAL OF PHYSICS CONDENSED MATTER
Volume	17
Issue number	27
DOIs	https://doi.org/10.1088/0953-8984/17/27/R02
Publication status	Published - 13 Jul 2005

Access to Document

10.1088/0953-8984/17/27/R02

Cite this

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title = "Multiscale hybrid simulation methods for material systems",

abstract = "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",

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AU - Csanyi, G

AU - Albaret, T

AU - Moras, G

AU - Payne, M C

AU - De Vita, A

PY - 2005/7/13

Y1 - 2005/7/13

N2 - 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

AB - 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

U2 - 10.1088/0953-8984/17/27/R02

DO - 10.1088/0953-8984/17/27/R02

M3 - Literature review

VL - 17

SP - R691 - R703

JO - JOURNAL OF PHYSICS CONDENSED MATTER

JF - JOURNAL OF PHYSICS CONDENSED MATTER

IS - 27

ER -