Variational Monte Carlo treatment of molecules

Hongxin Huang*, Ziyi Zhong, Zexing Cao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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 a1 A1 of CH2, and calculated results show that this novel algorithm, is much superior to the usual VMC in both accuracy and statistical error.

Original languageEnglish
Pages (from-to)706-711
Number of pages6
JournalWuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
Issue number8
StatePublished - 1997
Externally publishedYes


  • Correlation function
  • Local energy
  • Quantum Monte Carlo method
  • Random number


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