Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations

Fernando A. Reboredo, Andrew J. Williamson

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

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.

Original languageEnglish
Article number121105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number12
DOIs
StatePublished - Mar 15 2005
Externally publishedYes

Fingerprint

Dive into the research topics of 'Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations'. Together they form a unique fingerprint.

Cite this