.png){kind=icon}
返回
COMPUTING EXPECTATION VALUES FOR MOLECULAR QUANTUM DYNAMICS
.png){kind=icon}
PRE
AI
DOI：10.1137/090770461.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We compute expectation values for the solution of the nuclear Schrodinger equation. The proposed particle method consists of three steps: sampling of the initial Wigner function, classical transport of the sampling points, and weighted phase space summation for the final computation of the expectation values. The Egorov theorem guarantees that the algorithm is second order accurate with respect to the semiclassical parameter. We present numerical experiments for a two-dimensional torsional potential with three different sets of initial data and for a six-dimensional Henon-Heiles potential. By construction, the computing times scale linearly with the number of initial sampling points and range between three seconds and one hour.
Keyword:
time dependent Schrodinger equation
molecular quantum dynamics
expectation values
Wigner functions
期刊
IF:
2.6
论文数:
5.1K
被引数:
1.8W
机构
引用论文
.png){kind=icon}
分享收藏
Monte Carlo sampling of Wigner functions and surface hopping quantum dynamicsWigner函数的蒙特卡罗采样和表面跳跃量子动力学
PREAI
分享收藏 没有更多内容
没有更多内容