Combining the generalized quantum master equation approach with quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic coherences

被引:2
|
作者
Liu, Yudan [1 ]
Mulvihill, Ellen [1 ]
Geva, Eitan [1 ]
机构
[1] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 16期
关键词
NONADIABATIC DYNAMICS; CHARGE-TRANSFER; SEMICLASSICAL DESCRIPTION; REDFIELD EQUATION; CONDENSED-PHASE; ORGANIC-DYES; SOLAR-CELLS; ENERGY; SEPARATION; DESIGN;
D O I
10.1063/5.0232462
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
The generalized quantum master equation (GQME) approach provides a powerful general-purpose framework for simulating the inherently quantum mechanical dynamics of a subset of electronic reduced density matrix elements of interest in complex molecular systems. Previous studies have found that combining the GQME approach with quasiclassical mapping Hamiltonian (QC/MH) methods can dramatically improve the accuracy of electronic populations obtained via those methods. In this paper, we perform a complimentary study of the advantages offered by the GQME approach for simulating the dynamics of electronic coherences, which play a central role in optical spectroscopy, quantum information science, and quantum technology. To this end, we focus on cases where the electronic coherences predicted for the spin-boson benchmark model by direct application of various QC/MH methods are inaccurate. We find that similar to the case of electronic populations, combining the QC/MH methods with the GQME approach can dramatically improve the accuracy of the electronic coherences obtained via those methods. We also provide a comprehensive analysis of how the performance of GQMEs depends on the choice of projection operator and electronic basis and show that the accuracy and feasibility of the GQME approach can benefit from casting the GQME in terms of the eigen-basis of the observable of interest.
引用
收藏
页数:16
相关论文
共 50 条
  • [31] A general approach to quantum dynamics using a variational master equation: Application to phonon-damped Rabi rotations in quantum dots
    McCutcheon, Dara P. S.
    Dattani, Nikesh S.
    Gauger, Erik M.
    Lovett, Brendon W.
    Nazir, Ahsan
    PHYSICAL REVIEW B, 2011, 84 (08):
  • [32] Non-Markovian decoherence dynamics of strong-coupling hybrid quantum systems: A master equation approach
    Chiang, Kai-Ting
    Zhang, Wei-Min
    PHYSICAL REVIEW A, 2021, 103 (01)
  • [33] A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment
    Sun, Ke-Wei
    Fujihashi, Yuta
    Ishizaki, Akihito
    Zhao, Yang
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (20):
  • [34] Positivity-preserving non-Markovian master equation for open quantum system dynamics: Stochastic Schrödinger equation approach
    Shi, Wufu
    Chen, Yusui
    Ding, Quanzhen
    Wang, Jin
    Yu, Ting
    PHYSICAL REVIEW A, 2024, 109 (02)
  • [35] Dynamics of electron transfer reactions in the presence of mode mixing: Comparison of a generalized master equation approach with the numerically exact simulation
    Velizhanin, Kirill A.
    Wang, Haobin
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (09):
  • [36] New approach to calculating the memory kernel and inhomogeneous term of the generalized quantum master equation for an arbitrary system-bath coupling
    Zhang, Ming-Liang
    Geva, Eitan
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [37] Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
    Pfalzgraff, William C.
    Montoya-Castillo, Andres
    Kelly, Aaron
    Markland, Thomas E.
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (24):
  • [38] Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects
    Nakano, Masayoshi
    Nagami, Takanori
    Tonami, Takayoshi
    Okada, Kenji
    Ito, Soichi
    Kishi, Ryohei
    Kitagawa, Yasutaka
    Kubo, Takashi
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (01) : 89 - 104
  • [39] Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models: Relative Relaxation Factor Analysis
    Nakano, Masayoshi
    Ito, Soichi
    Nagami, Takanori
    Kitagawa, Yasutaka
    Kubo, Takashi
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (40): : 22803 - 22815
  • [40] Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach
    Ishizaki, Akihito
    Fleming, Graham R.
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (23):