On the nodal structure of single-particle approximation based atomic wave functions

Abstract

The nodal structures of atomic wave functions based on a product of spatial orbitals, namely, restricted, unrestricted, and generalized valence bond wave functions, are shown to be equivalent. This result is verified by fixed node-diffusion Monte Carlo simulations for atoms up to Ne. Also for a molecular system, Li2 at the equilibrium geometry, a multideterminantal generalized valence bond wave function does not improve the nodal surfaces of a restricted Hartree-Fock wave function. © 2008 American Institute of Physics.