Theory and Applications of Time Dependent Density Matrix Renormalization Group

被引:2
|
作者
Li Weitang [1 ]
Ren Jiajun [1 ]
Shuai Zhigang [1 ]
机构
[1] Tsinghua Univ, Dept Chem, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
来源
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2021年 / 42卷 / 07期
基金
中国国家自然科学基金;
关键词
Time dependent density matrix renormalization group; Matrix product state; Non-adiabatic dynamics; Quantum dynamics; Electron-phonon coupling; LYING EXCITED-STATES; MOLECULAR-DYNAMICS; MODEL; FORMULATION; ALGORITHM; PYRAZINE;
D O I
10.7503/cjcu20210151
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Density matrix renormalization group (DMRG) is well known as a powerful method to study low-dimensional highly-correlated systems and has been widely used for electronic structure calculation in quantum chemistry. In recent years,the theory of time dependent DMRG (TD-DMRG) has developed rapidly and TD-DMRG has gradually emerged as one of the most important methods of quantum dynamics simulation for complex systems. This review briefly sketches the basic theory of DMRG in the language of matrix product states (MPS) and matrix product operators (MPO) , and discusses several most common TD-DMRG time evolution algorithms at length,including the propagation and compression (P&C) algorithm, algorithms based on time dependent variational principle (TDVP) , and the time step targeting (TST) algorithm. This review also introduces the purification algorithm and minimally entangled typical thermal states (METTS) algorithm that enable TD-DMRG to study the finite temperature effect and summarizes the recent applications of TD-DMRG in quantum dynamics of complex systems.
引用
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页码:2085 / 2102
页数:18
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