A quenching method in quantum-classical studies of dynamics with a bifurcating wavefunction

被引:26
|
作者
Wang, LC
Clary, DC
机构
[1] Department of Chemistry, University College London
基金
英国自然环境研究理事会;
关键词
D O I
10.1016/0009-2614(96)01105-0
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
A quenching method is developed to study the dynamics of a system which exhibits more than one maximum in the probability distribution of the wavefunction in configuration space during a mixed quantum-classical molecular dynamics simulation. The method is straightforward and easy to implement, and gives a physically correct description of the dynamics. As an illustration of the method, the dynamics of HCl colliding with an ice surface is simulated.
引用
收藏
页码:284 / 291
页数:8
相关论文
共 50 条
  • [1] Quenching method in mixed quantum-classical dynamics calculations on nonadiabatic problems
    Wang, Lichang
    Journal of Chemical Physics, 1998, 108 (18):
  • [2] A quenching method in mixed quantum-classical dynamics calculations on nonadiabatic problems
    Wang, LC
    JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (18): : 7538 - 7548
  • [3] Wavefunction of coupled quantum-classical oscillator
    He, WZ
    Xu, LS
    Zou, FW
    CHINESE PHYSICS LETTERS, 2003, 20 (05) : 600 - 601
  • [4] Quantum-classical dynamics in a classical bath
    Kapral, R
    JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (12): : 2885 - 2889
  • [5] Mixed quantum-classical dynamics
    Tully, JC
    FARADAY DISCUSSIONS, 1998, 110 : 407 - 419
  • [6] Quenching Evolution in a Quantum-Classical Hybrid System
    J. Shen
    W. Wang
    C. M. Dai
    X. X. Yi
    International Journal of Theoretical Physics, 2019, 58 : 1676 - 1686
  • [7] Mixed quantum-classical dynamics
    Kapral, R
    Ciccotti, G
    JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (18): : 8919 - 8929
  • [8] Quantum-classical molecular dynamics
    Tully, John C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [9] Quenching Evolution in a Quantum-Classical Hybrid System
    Shen, J.
    Wang, W.
    Dai, C. M.
    Yi, X. X.
    INTERNATIONAL JOURNAL OF THEORETICAL PHYSICS, 2019, 58 (05) : 1676 - 1686
  • [10] Mixed quantum-classical dynamics
    Tully, JC
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U272 - U272