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.
On the nodal structure of single-particle approximation based atomic wave functions
BRESSANINI, DARIO;MOROSI, GABRIELE
2008-01-01
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.
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