Bande A, Lüchow A, Della Sala F, Görling A (2006)
Publication Type: Journal article, Original article
Publication year: 2006
Original Authors: Bande A., Lüchow A., Della Sala F., Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 124
Article Number: 114114
Journal Issue: 11
DOI: 10.1063/1.2180773
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 (P and P) and carbon monoxide (∑, and ∑). 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. © 2006 American Institute of Physics.
APA:
Bande, A., Lüchow, A., Della Sala, F., & Görling, A. (2006). Rydberg states with quantum Monte Carlo. Journal of Chemical Physics, 124(11). https://doi.org/10.1063/1.2180773
MLA:
Bande, Annika, et al. "Rydberg states with quantum Monte Carlo." Journal of Chemical Physics 124.11 (2006).
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