Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes
Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes
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用于研究范德华配合物基态和激发态性质的绝热扩散蒙特卡罗方法
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
A. McCoy
中科院分区：
文献类型：
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作者：
Hee;J. Herbert;A. McCoy
几个绝热扩展的扩散蒙特卡罗方法。在第一，绝热形式的有限域方法开发的期望值的系统评估。此外，还介绍了计算激发态的绝热柔性节点法。上述方法适用于NeSH和Ar2HCl，其中可以与变分计算的结果进行比较。
Several adiabatic extensions to the diffusion Monte Carlo approach are presented. In the first, an adiabatic form of the finite field method is developed for the systematic evaluation of expectation values. In addition, an adiabatic flexible node method for calculating excited states is described. The above methods are applied to NeSH and Ar2HCl where comparisons to results of variational calculations can be made.