IBS-CMSD Colloquium_Prof. Rustam Z. Khaliullin (McGill Uni.)(Nov. 8)
IBS Center for Molecular Spectroscopy and Dynamics
COLLOQUIUM |
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SPEAKER
Prof. Rustam Z.
Khaliullin (Dept. of Chemistry, McGill University, Canada)
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TITLE
Ab initio molecular dynamics on nanoscale
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ABSTRACT
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 predened radii. High eciency of the
method is achieved without sacricing 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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DATE AND VENUE
November 8, 2017
(Wednesday, 5:00 - 6:00 pm)
Seminar Room 116, KU R&D Center
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LANGUAGE
English
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INVITED BY
Prof. Kyungwon Kwak
* If you want to have a discussion with Prof. Rustam Z. Khaliullin or have dinner with him, please contact Prof. Kyungwon Kwak (kkwak@korea.ac.kr).