Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

摘要

We present an approach for fully numerical, all-electron solutions of the optimizedeffective 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.