Large nonadiabatic quantum molecular dynamics simulations on parallel computers
Large nonadiabatic quantum molecular dynamics simulations on parallel computers
复制标题
并行计算机上的大型非绝热量子分子动力学模拟
DOI：
10.1016/j.cpc.2012.08.001
复制
发表时间：
2013
影响因子：
6.3
通讯作者：
Priya ashishta
中科院分区：
文献类型：
--
作者：
Fuyuki Shimojo;Satoshi hmura;Weiwei Mou;Rajiv K. Kalia;Aiichiro Nakano;Priya ashishta
我们在大规模并行计算机上实现了一个包含非绝热电子跃迁的量子分子动力学模拟，以研究电子和离子的光激发动力学。非绝热量子分子动力学（NAQMD）模拟是基于Casida的线性响应依赖时间的密度泛函理论来描述电子激发态和Tully的最少开关表面跳跃方法来描述非绝热电子-离子动力学。为了使大型NAQMD模拟，一系列的技术，有效地计算远程精确的交换校正和激发态力。该模拟程序使用混合空间和带分解进行并行化，并针对各种材料进行测试。
We have implemented a quantum molecular 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 program is parallelized using hybrid spatial and band decomposition, and is tested for various materials.