화학공학소재연구정보센터
Chemical Physics Letters, Vol.463, No.4-6, 431-434, 2008
Projector Monte Carlo method based on configuration state functions. Test applications to the H-4 system and dissociation of LiH
A projector Monte Carlo method based on configuration state functions (PMC-CSF) is developed, which does not require the nodes of trial wave functions. The accuracy of the PMC-CSF method is systematically improved by increasing the number of walkers. As demonstrated by test applications to the H-4 and LiH systems, full-CI energies are obtainable as a limit for a given basis set. In addition, the PMC-CSF method is suitable for parallel calculations. (C) 2008 Elsevier B. V. All rights reserved.