Large nonadiabatic quantum molecular dynamics simulations on par

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Title: Large nonadiabatic quantum molecular dynamics simulations on parallel computers

Authors: Fuyuki Shimojo , Satoshi Ohmura , Weiwei Mou , Rajiv K Kalia , Aiichiro Nakano , Priya Vashishta

Abstract: Wehave implemented a quantummolecular dynamics simulation incorporating nonadiabatic electronic transitions on massively parallel computers to study photoexcitation dynamics of electrons and ions. The nonadiabatic quantum molecular dynamics (NAQMD) simulation is based on Casida s linear response time-dependent density functional theory to describe electronic excited states and Tully s fewest- switches surface hopping approach to describe nonadiabatic electron ion dynamics. To enable large NAQMD simulations, a series of techniques are employed for efficiently calculating long-range exact exchange correction and excited-state forces. The simulation programis parallelized using hybrid spatial and band decomposition, and is tested for various materials.   

Publish Year: 2013

Published in: Computer Physics Communications - Science Direct

موضوع: محاسبات کوانتوم (Quantum Computing )

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