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Citation: Huang Hong-Xin, Zhong Zi-Yi, Cao Ze-Xing. Variational Monte Carlo Treatment of Molecules[J]. Acta Physico-Chimica Sinica, ;1997, 13(08): 706-711. doi: 10.3866/PKU.WHXB19970806 shu

Variational Monte Carlo Treatment of Molecules

1.
Department of Chemistry,Hunan Normal University,Changsha 410081

Received Date: 23 December 1996
Available Online: 15 August 1997

A novel al rithm 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 al rithm. 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 al rithm 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 al rithm is much superior to the usual VMC in both accuracy and statistical error.
- Quantum Monte Carlo method,
- Correltion function,
- Local energy;Randomnumber
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