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Gradient Search Method for Orbital-Dependent Density-Functional Calculations

Published

Author(s)

R Hyman, Mark D. Stiles, A Zangwill

Abstract

We describe a gradient search method appropriate for electronic structure problems where the energy functionals are explicitly orbital-dependent. The ground state is found by minimizing the total energy with respect to the scalar and vector potentials that enter the Kohn-Sham equations. The method is exact in principle and provides an alternative to the conventional procedure which requires the numerical solution of an integral equation. We demonstrate the method for atoms with spherical effective potentials using (i) a local spin-density functional which does not depend explicitly depend on the orbitals and (ii) an exact exchange functional which does depend explicitly on the orbitals.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
62
Issue
23

Keywords

density functional theory, electronic structure of atoms, exact exchange, optimized effective potential, Quasi-Newton

Citation

Hyman, R. , Stiles, M. and Zangwill, A. (2000), Gradient Search Method for Orbital-Dependent Density-Functional Calculations, Physical Review B (Condensed Matter and Materials Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=620528 (Accessed February 21, 2024)
Created December 14, 2000, Updated October 12, 2021