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

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### 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.

### Most cited references14

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### Ab initiostudy of MnO and NiO

(1994)
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### New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field

(1993)
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### Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo

(2001)
We develop and test Quantum Monte Carlo algorithms which use atwist'' 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.
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### Author and article information

###### Journal
12 March 2010
###### Article
10.1103/PhysRevB.82.115108
1003.2507

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