화학공학소재연구정보센터
Chemical Physics Letters, Vol.366, No.1-2, 153-156, 2002
A new variational Monte Carlo trial wavefunction with directional Jastrow functions
The addition of a directional term to standard Jastrow functions was investigated in variational quantum Monte Carlo calculations for the LiH molecule using wavefunctions composed of Slater determinants combined with Pade and with Schmidt-Moskowitz functions. The recovery of correlation energy was improved significantly by the added term: from 52% to 71% for the Pade function and from 61% to 78% for the Schmidt-Moskowitz function. (C) 2002 Elsevier Science B.V. All rights reserved.