A Bayesian approach to short-time quantum dynamics: Quantum instantaneous normal modes

被引:5
作者
Corcelli, SA
Doll, JD
机构
[1] Department of Chemistry, Brown University, Providence
关键词
D O I
10.1016/S0009-2614(96)01260-2
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Described in this work is an approach to computing quantum dynamics which utilizes a conditional (Bayesian) transition probability. Using this approach the problem separates into an equilibrium and a dynamical component. The equilibrium portion of the problem is treated quantum mechanically using Fourier path integral methods, and the dynamical component is treated classically. This approach is shown to give exact quantum dynamics for polynomial potentials of orders one and zero. For more complicated problems the method is shown to be numerically exact for short-times. This Bayesian approach is then used to develop a theory for quantum instantaneous normal modes (INM's).
引用
收藏
页码:671 / 679
页数:9
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