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 -