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

Jindřich Kolorenč, Shuming Hu, and Lubos Mitas
Phys. Rev. B 82, 115108 – Published 8 September 2010

Abstract

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.

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  • Received 15 March 2010

DOI:https://doi.org/10.1103/PhysRevB.82.115108

©2010 American Physical Society

Authors & Affiliations

Jindřich Kolorenč1,2,*, Shuming Hu1, and Lubos Mitas1

  • 1Department of Physics and Center for High Performance Simulation, North Carolina State University, Raleigh, North Carolina 27695, USA
  • 2I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany

  • *On leave from Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-18221 Praha 8, Czech Republic.

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Vol. 82, Iss. 11 — 15 September 2010

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