Langevin equation path integral ground state.
Langevin equation path integral ground state.
复制标题
朗之万方程路径积分基态。
DOI：
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发表时间：
2013
影响因子：
2.9
通讯作者：
P. Roy
中科院分区：
文献类型：
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作者：
S. Constable;M. Schmidt;C. Ing;Tao Zeng;P. Roy
提出用朗之万方程路径积分基态(LePIGS)方法计算分子体系的基态(零温度)性质。该方法是基于有限温度路径积分朗之万方程(PILL)方法的修正(J.太棒了。124104)到开放费曼路径的情况。这种开放路径对于基态公式是必要的。我们用模型系统和弱结合水-对氢二聚体说明了该方法的适用性。我们证明了该方法可以得到收敛的零点能量和结构性质。
We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.