Multiscale materials modelling : case studies at the atomistic and electronic structure levels
ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique, Tome 41 (2007) no. 2, pp. 427-445.

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.

Mots clés : multiscale modelling and simulation, fracture, molecular actuator, semiconductor interface
     author = {Silva, Emilio and F\"orst, Clemens and Li, Ju and Lin, Xi and Zhu, Ting and Yip, Sidney},
     title = {Multiscale materials modelling : case studies at the atomistic and electronic structure levels},
     journal = {ESAIM: Mathematical Modelling and Numerical Analysis - Mod\'elisation Math\'ematique et Analyse Num\'erique},
     pages = {427--445},
     publisher = {EDP-Sciences},
     volume = {41},
     number = {2},
     year = {2007},
     doi = {10.1051/m2an:2007024},
     zbl = {1138.82312},
     mrnumber = {2339635},
     language = {en},
     url = {}
Silva, Emilio; Först, Clemens; Li, Ju; Lin, Xi; Zhu, Ting; Yip, Sidney. Multiscale materials modelling : case studies at the atomistic and electronic structure levels. ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique, Tome 41 (2007) no. 2, pp. 427-445. doi : 10.1051/m2an:2007024.

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