Rydberg states with quantum Monte Carlo (Articolo in rivista)

Type
Label
  • Rydberg states with quantum Monte Carlo (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Bande, A; Luchow, A; Della Sala, F; Gorling, A (2006)
    Rydberg states with quantum Monte Carlo
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bande, A; Luchow, A; Della Sala, F; Gorling, A (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 124 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • RWTH Aachen Univ, Inst Phys Chem, D-52056 Aachen, Germany; Univ Lecce, Natl Nanotechnol Lab, I-73100 Lecce, Italy; Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91058 Erlangen, Germany (literal)
Titolo
  • Rydberg states with quantum Monte Carlo (literal)
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 (P-3 and P-1) and carbon monoxide ((1)Sigma and (3)Sigma). 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. (c) 2006 American Institute of Physics. (literal)
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