title: Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules.
abstract: We present an approach for fully numerical, all-electron solutions of the optimized effective potential equation within Kohn-Sham density functional theory for diatomic molecules. The approach is based on a real-space, prolate-spheroidal coordinate grid for solving the all-electron Kohn-Sham equations and an iterative scheme for solving the optimized effective potential equation. The accuracy of this method is demonstrated by comparison with previously reported calculations. New fully numerical benchmark results for selected diatomic molecules are provided.
authors.affiliation: Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel, and Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany.
authors.forename: Adi
authors.initials: A
authors.lastname: Makmal
authors.affiliation: Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel, and Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany.
authors.forename: Stephan
authors.initials: S
authors.lastname: Kümmel
authors.affiliation: Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel, and Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany.
authors.forename: Leeor
authors.initials: L
authors.lastname: Kronik