Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics

被引：9

作者：

Gao, Liang-hui ^{[1
]}

Xie, Bin-bin ^{[1
]}

Fang, Wei-hai ^{[1
]}

机构：

[1] Beijing Normal Univ, Key Lab Theoret & Computat Photochem, Minist Educ, Coll Chem, Beijing 100875, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2018年 / 31卷 / 01期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

Non-adiabatic dynamics; Mean-field; Surface hopping; Decoherence; SURFACE HOPPING METHOD; BORN-OPPENHEIMER TRAJECTORIES; MOLECULAR-DYNAMICS; LIOUVILLE DESCRIPTION; TIME; DECOHERENCE; RATES; DECAY; PHOTOISOMERIZATION; IMPLEMENTATION;

D O I：

10.1063/1674-0068/31/cjcp1712234

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equation, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail.

引用

页码：12 / 26

页数：15

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