A unified theoretical framework for mapping models for the multi-state Hamiltonian

被引:29
|
作者
Liu, Jian [1 ]
机构
[1] Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
来源
JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 20期
基金
中国国家自然科学基金;
关键词
QUANTUM RELAXATION DYNAMICS; ZERO-POINT ENERGY; NONADIABATIC DYNAMICS; CLASSICAL SIMULATIONS; PHASE-SPACE; EXPLORATION; FLOW;
D O I
10.1063/1.4967815
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
We propose a new unified theoretical framework to construct equivalent representations of the multistate Hamiltonian operator and present several approaches for the mapping onto the Cartesian phase space. After mapping an F-dimensional Hamiltonian onto an F+1 dimensional space, creation and annihilation operators are defined such that the F+1 dimensional space is complete for any combined excitation. Commutation and anti-commutation relations are then naturally derived, which show that the underlying degrees of freedom are neither bosons nor fermions. This sets the scene for developing equivalent expressions of the Hamiltonian operator in quantum mechanics and their classical/semiclassical counterparts. Six mapping models are presented as examples. The framework also offers a novel way to derive such as the well-known Meyer-Miller model. Published by AIP Publishing.
引用
收藏
页数:14
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