Langevin Equation Path Integral Ground State

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• 作者：Steve Constable ; Matthew Schmidt ; Christopher Ing ; Tao Zeng ; Pierre-Nicholas Roy
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：August 15, 2013
• 年：2013
• 卷：117
• 期：32
• 页码：7461-7467
• 全文大小：386K
• 年卷期：v.117,no.32(August 15, 2013)
• ISSN：1520-5215

文摘

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鈥損arahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.