Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Link:
Autor/in:
Erscheinungsjahr:
2010
Medientyp:
Text
Schlagworte:
  • Wave functions
  • Quantum chemistry
  • QMC calculations
  • Quantum Chemistry
  • Density Functional Theory
  • Molecular Orbitals
  • Wave functions
  • Quantum chemistry
  • QMC calculations
  • Quantum Chemistry
  • Density Functional Theory
  • Molecular Orbitals
Beschreibung:
  • We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater-Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum Monte Carlo provides a variational approach for optimization of effective single-particle Hamiltonians with parameters.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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oai:www.edit.fis.uni-hamburg.de:publications/9a66fd71-fd49-441c-a999-c83999d1191e