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多维超对称量子力学:用虚时传播方法研究激发态的标量哈密顿量方法。

Multidimensional supersymmetric quantum mechanics: a scalar Hamiltonian approach to excited states by the imaginary time propagation method.

机构信息

Department of Chemistry, National Tsing Hua University, Hsinchu, 30013, Taiwan.

出版信息

J Phys Chem A. 2013 Apr 25;117(16):3449-57. doi: 10.1021/jp401068w. Epub 2013 Apr 15.

Abstract

Supersymmetric quantum mechanics (SUSY-QM) is shown to provide a novel approach to the construction of the initial states for the imaginary time propagation method to determine the first and second excited state energies and wave functions for a two-dimensional system. In addition, we show that all calculations are carried out in sector one and none are performed with the tensor sector two Hamiltonian. Through our tensorial approach to multidimensional supersymmetric quantum mechanics, we utilize the correspondence between the eigenstates of the sector one and two Hamiltonians to construct appropriate initial sector one states from sector two states for the imaginary time propagation method. The imaginary time version of the time-dependent Schrödinger equation is integrated to obtain the first and second excited state energies and wave functions using the split operator method for a two-dimensional anharmonic oscillator system and a two-dimensional double well potential. The computational results indicate that we can obtain the first two excited state energies and wave functions even when a quantum system does not exhibit any symmetry. Moreover, instead of dealing with the increasing computational complexity resulting from computations in the tensor sector two Hamiltonian, this study presents a new supersymmetric approach to calculations of accurate excited state energies and wave functions by directly using the scalar sector one Hamiltonian.

摘要

超对称量子力学(SUSY-QM)被证明为构建虚时传播方法的初始态提供了一种新方法,以确定二维系统的第一和第二激发态能量和波函数。此外,我们表明所有计算都在扇区一进行,而不在张量扇区二哈密顿量中进行。通过我们对多维超对称量子力学的张量方法,我们利用扇区一和二哈密顿量的本征态之间的对应关系,从扇区二态构建适当的初始扇区一态,用于虚时传播方法。通过分裂算符方法,对二维非谐振荡器系统和二维双势阱系统的含时薛定谔方程的虚时版本进行积分,以获得第一和第二激发态能量和波函数。计算结果表明,即使量子系统没有表现出任何对称性,我们也可以获得前两个激发态能量和波函数。此外,本研究通过直接使用标量扇区一哈密顿量,提出了一种新的超对称方法,用于计算准确的激发态能量和波函数,而无需处理张量扇区二哈密顿量计算中不断增加的计算复杂性。

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