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• W2017288634 abstract "Calculations on Rydberg states are performed using quantum Monte Carlo methods. Excitation energies and singlet-triplet splittings are calculated for two model systems, the carbon atom (3P and 1P) and carbon monoxide ((1Sigma and 3Sigma). Kohn-Sham 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. Nodal artefacts are investigated for the ground state of the carbon atom. Their effect on the FN-DMC results can be analyzed quantitatively. FN-DMC leads to accurate excitation energies but to less accurate singlet-triplet splittings. Variational Monte Carlo calculations are able to reproduce the experimental results for both the excitation energies and the singlet-triplet splittings." @default.
• W2017288634 created "2016-06-24" @default.
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• W2017288634 date "2006-03-21" @default.
• W2017288634 modified "2023-09-27" @default.
• W2017288634 title "Rydberg states with quantum Monte Carlo" @default.
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• W2017288634 doi "https://doi.org/10.1063/1.2180773" @default.
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