Lm. Fraser et al., FINITE-SIZE EFFECTS AND COULOMB INTERACTIONS IN QUANTUM MONTE-CARLO CALCULATIONS FOR HOMOGENEOUS SYSTEMS WITH PERIODIC BOUNDARY-CONDITIONS, Physical review. B, Condensed matter, 53(4), 1996, pp. 1814-1832
Quantum Monte Carlo (QMC) calculations are only possible in finite sys
tems and so solids and liquids must be modeled using small simulation
cells subject to periodic boundary conditions. The resulting finite-si
ze errors are often corrected using data from local-density functional
or Hartree-Fock calculations, but systematic errors remain after thes
e corrections have been applied, The results of our jellium QMC calcul
ations for simulation cells containing more than 600 electrons confirm
that the residual errors are significant and decay very slowly as the
system size increases. We show that they are sensitive to the form of
the model Coulomb interaction used in the simulation cell Hamiltonian
and that the usual choice, exemplified by the Ewald summation techniq
ue, is not the best. The finite-size errors can be greatly reduced and
the speed of the calculations increased by a factor of 20 if a better
choice is made. Finite-size effects plague most methods used for exte
nded Coulomb systems and many of the ideas in this paper are quite gen
eral: they may be applied to any type of quantum or classical Monte Ca
rlo simulation, to other many-body approaches such as the GW method, a
nd to Hartree-Fock and density-functional calculations.