Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (08): 706-711.doi: 10.3866/PKU.WHXB19970806
• ARTICLE •
Huang Hong-Xin,Zhong Zi-Yi,Cao Ze-Xing
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.
Quantum Monte Carlo method,
Huang Hong-Xin,Zhong Zi-Yi,Cao Ze-Xing. Variational Monte Carlo Treatment of Molecules[J].Acta Phys. -Chim. Sin., 1997, 13(08): 706-711.
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