用变分Monte　Carlo方法直接计算相关能

Direct Calcluation of Correlation Energy by the Variational Monte Carlo Treatment

本文对变分ＭｏｎｔｅＣａｒｌｏ方法处理分子提出了一个新的算法；与传统算法不同，它直接计算体系的相关能而不是体系总能量的期望值。实例计算表明，本文提出的这个变分ＭｏｎｔｅＣａｒｌｏ新算法对于小分子能得到大约８１％～９９％的相关能。本文还提出了一种新的试探函数，给出了一种新的随机数子程序的编法。

A new algorithm has been outlined in this paper for the variatinal Monte Carlo treatment of molecules. Contrary to the conventional processes, it calculates directly the correlation energy, but not the expectation value of total energy of the system concerned. Sample calculations show that the variational Monte Carlo method employing present algorithm can recover about 81%～99% of the correlation energy for small molecules. A new form of trial wave function has been supposed, and a new generator of random numbers has also been compiled in the paper.