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제  목 : Ab initio molecular dynamics on nanoscale

연  사 : Prof. Rustam Z. Khaliullin(McGill University)

일  시 : 2017년 11월 9일(목) 오후 4시 30분

장  소 : 화학관 2층 서병인강의실 (330226호실)

 

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                      Ab initio molecular dynamics on nanoscale

                                       Rustam Z. Khaliullin
           Department of Chemistry, McGill University, Quebec, Canada

Despite remarkable recent progress in linear-scaling density function theory, the computational cost of exist-
ing methods remains too high for routine ab initio molecular dynamics (AIMD) simulations. We developed
a linear-scaling AIMD method with an extremely low computational overhead by assuming that electrons
in materials are strictly localized within prede ned radii. High eciency of the method is achieved without
sacri cing its accuracy with a combination of two techniques: (1) on-the-
y construction of accurate localized
orbitals without lengthy optimization and (2) the stochastic integrator that is ne-tuned to retain stable
dynamics even with imperfect forces. A remarkable feature of the implemented method is that it remains
ecient for challenging condensed phase systems even if large accurate basis sets are used. We demonstrated
that, for systems well-represented by localized electrons (e.g. molecular systems, ionic salts), the new AIMD
method enables simulations on previously inaccessible time and length scales. Applications of the method
to more challenging systems of strongly interacting atoms (e.g. covalent crystals) will also be discussed.
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