摘要
按Green函数分布取样技巧,建立了一种求解Schrodinger方程的量子MonteCarlo算法.对于闭壳层和开壳层体系,通过对试探函数的改造,奇点条件可以方便地引入到基函数或试探函数中.LiH,H_3 ̄+,H_2和He等少电子体系的基态与激发态的计算结果表明,该方法可以获得99.5%以上的电子相关能.
A path integral quantum Monte Carlo method solving Schrodinger equation is proposed, based on the sampling technique according to Green's function distribution. For open and closed shell systems, the cusp conditions are easily introduced into the basis set and the trial function by using of the improved trial wavefunction. Calculated results of LiH,H_3 ̄+,H2 and He show that 99. 5 % of the correlation energy is recovered.
出处
《湖南师范大学自然科学学报》
CAS
1996年第1期54-58,共5页
Journal of Natural Science of Hunan Normal University
基金
湖南省自然科学基金