Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study (Articolo in rivista)

Type
Label
  • Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Beaudet, TD; Casula, M; Kim, J; Sorella, S; Martin, RM (2008)
    Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Beaudet, TD; Casula, M; Kim, J; Sorella, S; Martin, RM (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 129 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Beaudet, Todd D.; Casula, Michele; Martin, Richard M.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA; [Kim, Jeongnim] Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA; [Kim, Jeongnim] Univ Illinois, Mat Computat Ctr, Urbana, IL 61801 USA; [Sorella, Sandro] SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy; [Sorella, Sandro] Natl Simulat Ctr, DEMOCRITOS, I-34014 Trieste, Italy (literal)
Titolo
  • Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study (literal)
Abstract
  • We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow correlated single determinant geminal wave function with an optimized compact basis set that includes diffuse orbitals. Agreement between VMC and fixed-node DMC binding energies is found to be within 0.18 mhartree, suggesting that the calculations are well converged with respect to the basis. Essentially the same binding is also found in independent DMC calculations using a different trial wave function of a more conventional Slater-Jastrow form, supporting our conclusion that the binding energy is accurate and includes all effects of correlation. We compare with previous calculations, and we discuss the physical mechanisms of the interaction, the role of diffuse basis functions, and the charge redistribution in the bond. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2987716] (literal)
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