title: Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems.
abstract: We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
authors.affiliation: Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom.
authors.forename: Sam
authors.initials: S
authors.lastname: Azadi
authors.affiliation: Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom.
authors.forename: W M C
authors.initials: WM
authors.lastname: Foulkes