TY - JOUR
T1 - Scalar relativistic all-electron density functional calculations on periodic systems
AU - Peralta, Juan E.
AU - Uddin, Jamal
AU - Scuseria, Gustavo E.
N1 - Funding Information:
One of the authors (J.E.P.) thanks J. C. Boettger, K. N. Kudin, and M. J. Frisch for useful discussions. This work was supported by Department of Energy Grant No. DE-FG02-04ER15523. Computational time provided by the Rice Terascale Cluster funded by NSF under Grant No. EIA-0216467, Intel, and HP, was employed in this work.
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=22944484110&partnerID=8YFLogxK
U2 - 10.1063/1.1851973
DO - 10.1063/1.1851973
M3 - Article
AN - SCOPUS:22944484110
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 8
M1 - 084108
ER -