Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (08): 706-711.doi: 10.3866/PKU.WHXB19970806

• ARTICLE • Previous Articles     Next Articles

Variational Monte Carlo Treatment of Molecules

Huang Hong-Xin,Zhong Zi-Yi,Cao Ze-Xing   

  1. Department of Chemistry,Hunan Normal University,Changsha 410081|Department of Chemistry,Xiemen University,Xiamen 361005
  • Received:1996-12-23 Revised:1997-03-31 Published:1997-08-15
  • Contact: Huang Hong-Xin


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.

Key words: Quantum Monte Carlo method, Correltion function, Local energy;Randomnumber