Katz Gil, Gelman David, Ratner Mark A, Kosloff Ronnie
Fritz Haber Research Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel.
J Chem Phys. 2008 Jul 21;129(3):034108. doi: 10.1063/1.2946703.
The surrogate Hamiltonian is a general scheme to simulate the many body quantum dynamics composed of a primary system coupled to a bath. The method has been based on a representative bath Hamiltonian composed of two-level systems that is able to mimic the true system-bath dynamics up to a prespecified time. The original surrogate Hamiltonian method is limited to short time dynamics since the size of the Hilbert space required to obtain convergence grows exponentially with time. By randomly swapping bath modes with a secondary thermal reservoir, the method can simulate quantum dynamics of the primary system from short times to thermal equilibrium. By averaging a small number of realizations converged values of the system observables are obtained avoiding the exponential increase in resources. The method is demonstrated for the equilibration of a molecular oscillator with a thermal bath.
替代哈密顿量是一种用于模拟由与浴耦合的主系统组成的多体量子动力学的通用方案。该方法基于由两能级系统组成的代表性浴哈密顿量，它能够在预先指定的时间内模拟真实的系统 - 浴动力学。原始的替代哈密顿量方法限于短时间动力学，因为获得收敛所需的希尔伯特空间大小随时间呈指数增长。通过与辅助热库随机交换浴模式，该方法可以模拟主系统从短时间到热平衡的量子动力学。通过对少量实现进行平均，获得系统可观测量的收敛值，避免了资源的指数增长。该方法通过分子振荡器与热浴的平衡进行了演示。
