Supercell technique for total-energy calculations of finite charged and polar systems

Jarvis, M.R., Godby, R.W., White, I.D. et al. (1 more author) (1997) Supercell technique for total-energy calculations of finite charged and polar systems. Physical review B. pp. 14972-14978. ISSN 1550-235X

Abstract

Metadata

Authors/Creators:
  • Jarvis, M.R.
  • Godby, R.W. (rex.godby@york.ac.uk)
  • White, I.D.
  • Payne, M.C.
Copyright, Publisher and Additional Information: © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.
Keywords: PERIODIC BOUNDARY-CONDITIONS,AB-INITIO CALCULATIONS,DENSITY-FUNCTIONAL THEORY,PLANE-WAVES,CLUSTERS,RECONSTRUCTION,DYNAMICS,SPECTRA
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 29 Sep 2008 09:56
Last Modified: 30 Oct 2016 01:05
Published Version: http://dx.doi.org/10.1103/PhysRevB.56.14972
Status: Published
Refereed: Yes

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