Variational Monte Carlo Treatment of Molecules
- 化学化工－已发表论文 
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 H-2,H- LiH, Li-2,Li- H2O, F-2 and the states (XB1)-B-3 and a(1)A(1) of CH2, and calculated results show that this novel algorithm. is much superior to the usual VMC in both accuracy and statistical error.