Scalar relativistic all-electron density functional calculations on periodic systems.
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.
Peralta
Juan E
JE
Department of Chemistry, Rice University, Houston, TX 77005-1892, USA.
Uddin
Jamal
J
Scuseria
Gustavo E
GE