화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.18, 7795-7804, 2001
Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
We investigate the efficient construction of guiding wave functions for use in diffusion Monte Carlo calculations of electronic excited states. We test guiding wave functions obtained from singles-only configuration interaction, time-dependent density functional theory, and complete active space self-consistent field methods. The techniques are used to study the first ionization potentials and excited states of silane and methane.