Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2005-02-21
Physics
Condensed Matter
Strongly Correlated Electrons
12 pages, 6 figures
Scientific paper
10.1103/PhysRevB.72.014114
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being represented by a systematically convergeable cubic-spline basis. Systematic tests are presented on system-size errors using periodically repeating cells of up to over 600 atoms. The equilibrium lattice parameter of the rock-salt structure obtained within DMC is almost identical to the Hartree-Fock result, which is close to the experimental value. The DMC result for the bulk modulus is also in good agreement with the experimental value. The B1-B2 transition pressure (between the rock-salt and CsCl structures) is predicted to be just below 600 GPa, which is beyond the experimentally accessible range, in accord with other predictions based on Hartree-Fock and density functional theories.
Alfe' Dario
Alfredsson Maria
Brodholt John
Needs Richard J.
Towler J. Gillan M. M. D.
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