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动量系统-浴耦合的层次运动方程方法

Hierarchical Equations-of-Motion Method for Momentum System-Bath Coupling.

作者信息

Gelin Maxim F, Borrelli Raffaele, Chen Lipeng

机构信息

School of Sciences, Hangzhou Dianzi University, Hangzhou 310018, China.

DISAFA, University of Torino, Grugliasco I-10095, Italy.

出版信息

J Phys Chem B. 2021 May 13;125(18):4863-4873. doi: 10.1021/acs.jpcb.1c02431. Epub 2021 Apr 30.

DOI:10.1021/acs.jpcb.1c02431
PMID:33929205
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8279550/
Abstract

For a broad class of quantum models of practical interest, we demonstrate that the Hamiltonian of the system nonlinearly coupled to a harmonic bath through the system and bath coordinates can be equivalently mapped into the Hamiltonian of the system bilinearly coupled to the bath through the system and bath momenta. We show that the Hamiltonian with bilinear system-bath momentum coupling can be treated by the hierarchical equations-of-motion (HEOM) method and present the corresponding proof-of-principle simulations. The developed methodology creates the opportunity to scrutinize a new family of nonlinear quantum systems by the numerically accurate HEOM method.

摘要

对于一大类具有实际意义的量子模型,我们证明了通过系统和浴坐标与谐波浴非线性耦合的系统哈密顿量,可以等效地映射为通过系统和浴动量与浴双线性耦合的系统哈密顿量。我们表明,具有双线性系统 - 浴动量耦合的哈密顿量可以用层次运动方程(HEOM)方法处理,并给出了相应的原理验证模拟。所开发的方法为通过数值精确的HEOM方法研究一类新的非线性量子系统创造了机会。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/163f0773c98b/jp1c02431_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/4463e221d54e/jp1c02431_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/9c89c24efa06/jp1c02431_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/163f0773c98b/jp1c02431_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/4463e221d54e/jp1c02431_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/9c89c24efa06/jp1c02431_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69fe/8279550/163f0773c98b/jp1c02431_0003.jpg

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本文引用的文献

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J Chem Phys. 2021 Apr 14;154(14):144104. doi: 10.1063/5.0046755.
2
Numerically "exact" simulations of entropy production in the fully quantum regime: Boltzmann entropy vs von Neumann entropy.完全量子态下熵产生的数值“精确”模拟:玻尔兹曼熵与冯·诺依曼熵
J Chem Phys. 2020 Dec 21;153(23):234107. doi: 10.1063/5.0033664.
3
Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM).
数值“精确”方法求解开放量子动力学:层次运动方程(HEOM)。
J Chem Phys. 2020 Jul 14;153(2):020901. doi: 10.1063/5.0011599.
4
Proton tunneling in a two-dimensional potential energy surface with a non-linear system-bath interaction: Thermal suppression of reaction rate.具有非线性体系-浴相互作用的二维势能面上的质子隧穿:反应速率的热抑制
J Chem Phys. 2020 Jun 7;152(21):214114. doi: 10.1063/5.0010580.
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Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments.基于法诺频谱分解的低温环境分层运动方程方法
J Chem Phys. 2020 Feb 14;152(6):064107. doi: 10.1063/1.5136093.
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Orientational relaxation of a quantum linear rotor in a dissipative environment: Simulations with the hierarchical equations-of-motion method.量子线性转子在耗散环境中的取向弛豫:用运动方程层次方法进行的模拟
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Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures.具有任意谱密度和温度的系统的切比雪夫运动层级方程。
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