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

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

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 mole...

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Veröffentlicht in:The Journal of chemical physics 2008-08, Vol.129 (5), p.054103-054103
Hauptverfasser: Bressanini, Dario, Morosi, Gabriele
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Morosi, Gabriele
description 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, Li(2) 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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title On the nodal structure of single-particle approximation based atomic wave functions
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