Williamson, AJ, Rajagopal G, Needs RJ, Fraser LM, Foulkes WMC, Wang Y, Chou MY.
1997.
Elimination of Coulomb finite-size effects in quantum many-body simulations, Feb. Physical Review B. 55:R4851-R4854., Number 8
AbstractA model interaction is introduced for quantum many-body simulations of Coulomb systems using periodic I boundary conditions. The interaction gives much smaller finite size effects than the standard Ewald interaction and is also much faster to compute. Variational quantum Monte Carlo simulations of diamond-structure silicon with up to 1000 electrons demonstrate the effectiveness of our method.
Hood, RQ, Chou MY, Williamson AJ, Rajagopal G, Needs RJ, Foulkes WMC.
1997.
Quantum Monte Carlo investigation of exchange and correlation in silicon, Apr. Physical Review Letters. 78:3350-3353., Number 17
AbstractRealistic many-body wave functions for diamond-structure silicon are constructed for different values of the Coulomb coupling constant. The coupling-constant-integrated pair correlation function, the exchange-correlation hole, and the exchange-correlation energy density are calculated and compared with those obtained from the local density and average density approximations. We draw conclusions about the reasons for the success of the local density approximation and suggest a method for testing the effectiveness of exchange-correlation functionals.