Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry
Xiaoyu Xie, Yao Yao, Haibo Ma
Matrix product state (MPS) is one efficient way to compress quantum states and reduce computational cost. This chapter presents the application of MPS framework as well as time-dependent density matrix renormalization group (tDMRG) variants in chemical systems. The elementary principles of MPS approaches are provided, including the basic concept of MPS and matrix product operator, the density matrix renormalization group method and tDMRG approaches based on the MPS/matrix product operator framework to solve the time-independent and dependent Schrödinger equation, respectively. Then, several examples of tDMRG applications in chemical systems investigated by the authors, including charge carrier dynamics in polymer chain, charge transfer and dissociation in organic systems, nonadiabatic dynamics of excited states S1/S2 in pyrazine molecule and singlet fission processes in organic systems, are displayed.
•Nov 30, 2022•0 citations