.png){kind=icon}
返回
Basis Set Generation for Quantum Dynamics Simulations Using Simple Trajectory-Based Methods
.png){kind=icon}
PRE
AI
DOI：10.1021/ct500657f.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Methods for solving the time-dependent Schrodinger equation generally employ either a global static basis set, which is fixed at the outset, or a dynamic basis set, which evolves according to classical-like or variational equations of motion; the former approach results in the well-known exponential scaling with system size, while the latter can suffer from challenging numerical problems, such as singular matrices, as well as violation of energy conservation. Here, we suggest a middle road: building a basis set using trajectories to place time-independent basis functions in the regions of phase space relevant to wave function propagation. This simple approach, which potentially circumvents many of the problems traditionally associated with global or dynamic basis sets, is successfully demonstrated for two challenging benchmark problems in quantum dynamics, namely, relaxation dynamics following photoexcitation in pyrazine, and the spin Boson model.
Keyword:
NONADIABATIC MOLECULAR-DYNAMICS
DEPENDENT SCHRODINGER-EQUATION
INITIAL-VALUE REPRESENTATION
COHERENT STATES
COMPLEX-SYSTEMS
HYBRID APPROACH
SPAWNING METHOD
PHASE-SPACE
MODEL
APPROXIMATION
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:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
Selective induction of Fos and FRA immunoreactivity within the mesolimbic and mesostriatal dopamine terminal fields.png)
Synapse
SynapseIF0
PREAI
分享收藏
Instability of the Octarepeat Region of the Human Prion Protein Gene人类朊病毒蛋白基因Octarepeat区域的稳定性PLoS ONE
OAAI
PLoS ONEIF0
OAAI分享收藏
查看更多内容