Floating spherical Gaussian orbitals based quantum Monte Carlo method in molecular electronic calculations

Shyn Yi Leu, Chung Yuan Mou

研究成果: 雜誌貢獻文章同行評審

19 引文 斯高帕斯(Scopus)

摘要

We report a new method for fixed-node diffusion quantum Monte Carlo calculation in order to improve the time step-size convergence and the fluctuation problems associated with nodes of wave functions. It adopts floating spherical Gaussian orbitals instead of Slater-type orbitals to guide random walkers (psips). They establish harmonic velocity fields under which psips undergo random walks which are simulated exactly according to the Ornstein-Uhlenbeck process. The nodes of this guiding function are used to guide psips in a novel way; as psips approach to a node, they are swept away therefrom. Explicit enforcement of a sink boundary condition is avoided to some extent, and the behavior of the random walks near nodes is efficiently simulated. The method is illustrated by applying to the ground-state energies of H2, LiH, and HF. The results are excellent compared to previous calculations.

原文英語
頁(從 - 到)5910-5918
頁數9
期刊The Journal of Chemical Physics
101
發行號7
DOIs
出版狀態已發佈 - 1994
對外發佈

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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