TY - JOUR
T1 - Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations
AU - Reboredo, Fernando A.
AU - Williamson, Andrew J.
PY - 2005/3/15
Y1 - 2005/3/15
N2 - We derive an automatic procedure for generating a set of highly localized, nonorthogonal orbitals for linear scaling quantum Monte Carlo (QMC) calculations. We demonstrate the advantage of these orbitals for calculating the total energy of both semiconducting and metallic systems by studying bulk silicon and the homogeneous electron gas. For silicon, the improved localization of these orbitals reduces the computational time by a factor of 5 and the memory by a factor of 6 compared to localized, orthogonal orbitals. For jellium at typical metallic densities, we demonstrate that the total energy is converged to 3 meV per electron for orbitals truncated within spheres with radii 7r s, opening the possibility of linear scaling QMC calculations for realistic metallic systems.
AB - We derive an automatic procedure for generating a set of highly localized, nonorthogonal orbitals for linear scaling quantum Monte Carlo (QMC) calculations. We demonstrate the advantage of these orbitals for calculating the total energy of both semiconducting and metallic systems by studying bulk silicon and the homogeneous electron gas. For silicon, the improved localization of these orbitals reduces the computational time by a factor of 5 and the memory by a factor of 6 compared to localized, orthogonal orbitals. For jellium at typical metallic densities, we demonstrate that the total energy is converged to 3 meV per electron for orbitals truncated within spheres with radii 7r s, opening the possibility of linear scaling QMC calculations for realistic metallic systems.
UR - http://www.scopus.com/inward/record.url?scp=20044382231&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.71.121105
DO - 10.1103/PhysRevB.71.121105
M3 - Article
AN - SCOPUS:20044382231
SN - 1098-0121
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 12
M1 - 121105
ER -