Periodic boundary conditions in ab initio calculations. II. Brillouin-zone sampling for aperiodic systems

G. Makov, R. Shah, M. Payne

Research output: Contribution to journalArticlepeer-review

100 Scopus citations

Abstract

Brillouin-zone sampling in total-energy calculations of aperiodic systems using periodic boundary conditions is considered. Although the energies converge to the exact result in the limit of large supercells for any k-point sampling scheme, they do not converge at the same rate. In particular, it is shown that the use of a single sampling point at the origin of reciprocal space is especially inefficient. A k-point sampling scheme is proposed, which is computationally efficient and its efficacy relative to other common approaches is demonstrated.

Original languageEnglish
Pages (from-to)15513-15517
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number23
DOIs
StatePublished - 1 Jan 1996
Externally publishedYes

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