Wang Yao, Xu Rui-Xue, Yan YiJing
Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics and Synergetic Innovation Center of Quantum Information and Quantum Physics and Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), University of Science and Technology of China, Hefei, Anhui 230026, China.
J Chem Phys. 2020 Jan 31;152(4):041102. doi: 10.1063/1.5135776.
Dissipaton-equation-of-motion (DEOM) theory [Y. J. Yan, J. Chem. Phys. 140, 054105 (2014)] is an exact and nonperturbative many-particle method for open quantum systems. The existing dissipaton algebra also treats the dynamics of hybrid bath solvation coordinates. The dynamics of conjugate momentums remain to be addressed within the DEOM framework. In this work, we establish this missing ingredient, the dissipaton algebra on solvation momentums, with rigorous validations against necessary and sufficient criteria. The resulted phase-space DEOM theory will serve as a solid ground for further developments of various practical methods toward a broad range of applications. We illustrate this novel dissipaton algebra with the phase-space DEOM-evaluation on heat current fluctuation.
运动耗散方程（DEOM）理论[Y. J. 严，《化学物理杂志》140, 054105 (2014)]是一种用于开放量子系统的精确且非微扰的多粒子方法。现有的耗散代数也处理混合浴溶剂化坐标的动力学。共轭动量的动力学在DEOM框架内仍有待解决。在这项工作中，我们建立了这个缺失的要素，即溶剂化动量上的耗散代数，并针对必要和充分标准进行了严格验证。由此产生的相空间DEOM理论将为各种实际方法在广泛应用中的进一步发展奠定坚实基础。我们通过对热流涨落的相空间DEOM评估来说明这种新颖的耗散代数。
