Abstract
Calculations on Rydberg states are performed using quantum Monte Carlo methods. Excitation energies and singlet-triplet splittings are calculated for the carbon atom. Wave functions constructed from open-shell localized Hartree-Fock orbitals are used as trial and guide functions. The fixed-node diffusion quantum Monte Carlo (FN-DMC) method depends strongly on the wave function's nodal hypersurface. The nodal regions confined by antisymmetry, excitation, and spurious nodes are investigated for selected cases. Their effect on the FN-DMC calculations is analyzed and a novel approach for excited states calculations with FN-DMC is proposed.
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