Blog
About

8
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: found
      Is Open Access

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

      Preprint

      , ,

      Read this article at

      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          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 hamiltonians with parameters.

          Related collections

          Most cited references 14

          • Record: found
          • Abstract: not found
          • Article: not found

          Ab initiostudy of MnO and NiO

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field

              Bookmark
              • Record: found
              • Abstract: found
              • Article: found
              Is Open Access

              Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo

              We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy with the same computational complexity. We determine exponents for the rate of convergence to the thermodynamic limit for the components of the energy of coulomb systems. We show results with twist averaged variational Monte Carlo on free particles, the Stoner model and the electron gas using Hartree-Fock, Slater-Jastrow, three-body and backflow wavefunction. We also discuss the use of twist averaging in the grand canonical ensemble, and numerical methods to accomplish the twist averaging.
                Bookmark

                Author and article information

                Journal
                12 March 2010
                Article
                10.1103/PhysRevB.82.115108
                1003.2507

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Custom metadata
                Phys. Rev. B 82, 115108 (2010)
                8 pages, 6 figures, RevTeX4
                cond-mat.mtrl-sci physics.comp-ph

                Comments

                Comment on this article