2:30 PM–5:18 PM, Thursday, March 13, 2008
Morial Convention Center - 204
Sponsoring Unit:
DCOMP
Chair: Matthias Troyer, ETH Zurich
Abstract ID: BAPS.2008.MAR.W13.12
4:42 PM–4:54 PM
William D. Parker
(Ohio State University)
Kevin P. Driver
(Ohio State University)
John W. Wilkins
(Ohio State University)
Richard G. Hennig
(Cornell University)
Recent advances in quantum Monte Carlo (QMC) reduce error introduced by approximations. Direct improvement of the trial wave function through backflow transformation of the electron coordinates[1] produces a wave function closer to the ground state by moving electrons out of the way of a given electron. Adding plane waves of particle position to the Jastrow factor[2] augments the accounting for interparticle correlation in QMC calculations by capturing the ``corners'' of the simulation cell neglected when the Jastrow is only a function of pair separation. Hybrid density functionals have produced better starting trial wave functions for molecules by incorporating some exact exchange to more accurately describe electron-electron interactions. We apply backflow transformation, plane-wave-expanded Jastrow factors and hybrid functional trial wave functions to QMC calculations of silicon self-interstitial defects. [1] L\'opez-R\'ios {\it et al.}, Phys. Rev. E {\bf 74}, 066701 (2006). [2] Drummond {\it et al.}, Phys. Rev. B {\bf 70}, 235119 (2004).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2008.MAR.W13.12