Excited states by quantum Monte Carlo methods: Imaginary time evolution with projection operators
Excited states by quantum Monte Carlo methods: Imaginary time evolution with projection operators
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量子蒙特卡罗方法的激发态：具有投影算子的虚时间演化
DOI：
10.1103/physreve.55.3664
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发表时间：
1997
影响因子：
2.4
通讯作者：
K. B. Whaley
中科院分区：
文献类型：
--
作者：
D. Blume;D. Blume;M. Lewerenz;P. Niyaz;K. B. Whaley;K. B. Whaley
提出了一种适用于计算多维量子系统激发态能量的蒙特卡罗算法。通过对初始波函数应用投影算子制备的状态的虚时间演化进行最大熵分析，提取能量。用纯扩散蒙特卡罗算法计算虚时间演化。在一个谐振子和几个莫尔斯振子测试问题上对该方法进行了验证。
We present a Monte Carlo algorithm suitable for the calculation of excited state energies of multidimensional quantum systems. Energies are extracted from a maximum entropy analysis of the imaginary time evolution of a state prepared by application of a projection operator on an initial wave function. The imaginary time evolution is computed with a pure diffusion Monte Carlo algorithm. The method is demonstrated on a harmonic oscillator and several Morse oscillator test problems.