Finite-size errors in quantum many-body simulations of extended systems
File(s)9810243v1.pdf (267.81 KB)
Accepted version
Author(s)
Type
Journal Article
Abstract
Further developments are introduced in the theory of finite-size errors in quantum many-body simulations of extended systems using periodic boundary conditions. We show that our recently introduced model periodic Coulomb interaction [A. J. Williamson et al., Phys. Rev. B 55, R4851 (1997)] can be applied consistently to all Coulomb interactions in the system. The model periodic Coulomb interaction greatly reduces the finite-size errors in quantum many-body simulations. We illustrate the practical application of our techniques with Hartree-Fock and variational and diffusion quantum Monte Carlo calculations for ground- and excited-state calculations. We demonstrate that the finite-size effects in electron promotion and electron addition/subtraction excitation energy calculations are very similar. [S0163-1829(99)07303-8].
Version
Published version
Date Issued
1999-01-15
Citation
PHYS REV B, 1999, 59 (3), pp.1917-1929
ISSN
0163-1829
Publisher
AMERICAN PHYSICAL SOC
Start Page
1917
End Page
1929
Journal / Book Title
PHYS REV B
Volume
59
Issue
3
Copyright Statement
© 1999 The American Physical Society
Description
11/03/13 meb. arXiv accepted version Ok to pub.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000078291000066&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
MONTE-CARLO CALCULATIONS
PERIODIC BOUNDARY-CONDITIONS
GROUND-STATE
BRILLOUIN-ZONE
WAVE-FUNCTIONS
ELECTRON-GAS
SOLIDS
POTENTIALS
DENSITY
DIAMOND
Publication Status
Published