量子蒙地卡羅法

Quantum Monte Carlo Method

呂世伊(Shyn-Yi Leu) ； 牟中原(Chung-Yuan Mou)

《化學》 49卷2期 (1991/06) Pp. 172-178

https://doi.org/10.6623/chem.1991022

摘要

量子蒙地卡羅法(QMC)是一種利用隨機步行的邏輯求薛丁格方程式的嚴格解的方法。此法在時間相關薛丁格方程式中以虛時間取代時間，則它與反應／擴散方程式相同。我們討論此法的計算法則，包括權重法時所須要的試驗函數。我們回顧了一些QMC法最近的應用，以及展望未來的發展。由於近年超級電腦的運算速度大幅提升，此法可與一些最好的Ab Initio方法競爭。

並列摘要

Quantum Monte Carlo (QMC) technique is a simple random walk method for obtaining ab initio solution of the Schroedinger equation. The method is based on the similarity of time-dependent Schroedinger equation and reaction-diffusion equation if one lets the time in Schroedinger equation to be imaginary. We discuss the computation requirements of this methods; this includes procedures for obtaining optimized trial functions in importance sampling. We surveyed some of the recent applications of this method and made comparison to some of the other ab initio methods; it seems QMC is competitive in the future given rapid increases in computer memory and speed.