DOI: 10.1063/1.1851973. Scalar relativistic all-electron density functional calculations on periodic systems

Scalar relativistic all-electron density functional calculations on periodic systems

10.1063/1.1851973

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Peralta, J. E., Uddin, J., & Scuseria, G. E. (2005). Scalar relativistic all-electron density functional calculations on periodic systems. The Journal of Chemical Physics, 122(8).

Authors 3

Juan E. Peralta (first)
Jamal Uddin (additional)
Gustavo E. Scuseria (additional)

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Dates

Type	When
Created	20 years, 6 months ago (Feb. 16, 2005, 6:16 p.m.)
Deposited	2 years ago (Aug. 1, 2023, 10 p.m.)
Indexed	3 weeks, 6 days ago (Aug. 2, 2025, 1:08 a.m.)
Issued	20 years, 6 months ago (Feb. 16, 2005)
Published	20 years, 6 months ago (Feb. 16, 2005)
Published Online	20 years, 6 months ago (Feb. 16, 2005)
Published Print	20 years, 6 months ago (Feb. 22, 2005)

Funders 0

None

BibTeX

@article{Peralta_2005, title={Scalar relativistic all-electron density functional calculations on periodic systems}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1851973}, DOI={10.1063/1.1851973}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peralta, Juan E. and Uddin, Jamal and Scuseria, Gustavo E.}, year={2005}, month=feb }

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