Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
AR Porter, OK Al-Mushadani, MD Towler… - The Journal of …, 2001 - pubs.aip.org
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.© 2001 American Institute
of Physics. DOI: 10.1063/1.1342765
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.© 2001 American Institute
of Physics. DOI: 10.1063/1.1342765
以上显示的是最相近的搜索结果。 查看全部搜索结果