Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels
نویسندگان
چکیده
منابع مشابه
From atomistic simulation towards multiscale modelling of materials
This paper discusses some current trends in computational materials science, especially the striving to forge links between modelling activities at various length and timescales. At the atomistic scale, methods based on quantum mechanical, especially density-functional, theories for electronic properties link to atomic/molecular dynamics and kinetic Monte Carlo simulations. Coarse graining lead...
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ژورنال
عنوان ژورنال: ESAIM: Mathematical Modelling and Numerical Analysis
سال: 2007
ISSN: 0764-583X,1290-3841
DOI: 10.1051/m2an:2007024