Scalar relativistic all-electron density functional calculations on periodic systems

Juan E. Peralta, Jamal Uddin, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Scalar relativistic effects are included in periodic boundary conditions calculations with Gaussian orbitals. This approach is based on the third-order Douglas-Kroll-Hess approximation, allowing the treatment of all electrons on an equal footing. With this methodology, we are able to perform relativistic all-electron density functional calculations using the traditional local spin-density and generalized gradient approximations (GGA), as well as meta-GGA and hybrid density functionals. We present benchmark results for the bulk metals Pd, Ag, Pt, and Au, and the large band gap semiconductors AgF and AgCl.

Original languageEnglish
Article number084108
JournalJournal of Chemical Physics
Volume122
Issue number8
DOIs
StatePublished - 2005

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