.png){kind=icon}
返回
Multiple time step integrators in ab initio molecular dynamics
.png){kind=icon}
OA
AI
DOI：10.1063/1.4866176.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy. (C) 2014 AIP Publishing LLC.
Keyword:
DENSITY-FUNCTIONAL THEORY
STRUCTURAL DIFFUSION
ELECTRON-DENSITY
ALGORITHM
SYSTEMS
FRAGMENTATION
SCALES
EQUILIBRIUM
SIMULATION
CHEMISTRY
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
Fe–N bonding in a carbon nanotube–graphene complex for oxygen reduction: an XAS study用于氧还原的碳纳米管-石墨烯复合物中的fe-n键: XAS研究
.png){kind=icon}
PREAI
分享收藏分享收藏分享收藏Use of portable blood physiology point-of-care devices for basic and applied research on vertebrates: a review使用便携式血液生理学护理点设备进行脊椎动物的基础和应用研究: 综述OAAI
OAAI分享收藏
查看更多内容