对变分量子MOnTECArTO方法提出了一种新算法：将传统的HArTrEE-fOEk方法与量子MOnTECArlO方法有机结合在一起；导出了“局部能”的解析式；使用了一种新的分子相关函数和新的随机数发生器。我们用这个新算法计算了H2、lIH、lI2、H2O、f2分子的基态和CH2分子的3b1、1A1态的能量.计算结果表明，这个新算法在精度和统计误差两个方面比一般VMC过程都要好得多.A novel algorithm is outlined For the variational quantum Monte Carlo treatment of molecules.The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm.An analytical expression of the local energy is presented.A new Form of trial waveFunction and a new generator of random numbers is also used.This new algorithm is used to compute the energies of the ground states For molecules H2, LiH, Li2, H2O,F2 and the states X3B1 and a1A1 of CH2, and calculated results show that this novel algorithm.is much superior to the usual VMC in both accuracy and statistical error.湖南省教委科研基
