Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Emilio Silva; Clemens Först; Ju Li; Xi Lin; Ting Zhu; Sidney Yip

ESAIM: Mathematical Modelling and Numerical Analysis (2007)

  • Volume: 41, Issue: 2, page 427-445
  • ISSN: 0764-583X

Abstract

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Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.

How to cite

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Silva, Emilio, et al. "Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels." ESAIM: Mathematical Modelling and Numerical Analysis 41.2 (2007): 427-445. <http://eudml.org/doc/250093>.

@article{Silva2007,
abstract = { Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized. },
author = {Silva, Emilio, Först, Clemens, Li, Ju, Lin, Xi, Zhu, Ting, Yip, Sidney},
journal = {ESAIM: Mathematical Modelling and Numerical Analysis},
keywords = {Multiscale modelling and simulation; fracture; molecular actuator; semiconductor interface.},
language = {eng},
month = {6},
number = {2},
pages = {427-445},
publisher = {EDP Sciences},
title = {Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels},
url = {http://eudml.org/doc/250093},
volume = {41},
year = {2007},
}

TY - JOUR
AU - Silva, Emilio
AU - Först, Clemens
AU - Li, Ju
AU - Lin, Xi
AU - Zhu, Ting
AU - Yip, Sidney
TI - Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels
JO - ESAIM: Mathematical Modelling and Numerical Analysis
DA - 2007/6//
PB - EDP Sciences
VL - 41
IS - 2
SP - 427
EP - 445
AB - Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.
LA - eng
KW - Multiscale modelling and simulation; fracture; molecular actuator; semiconductor interface.
UR - http://eudml.org/doc/250093
ER -

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