Gradient Search Method for Orbital-Dependent Density-Functional Calculations

Published

December 15, 2000

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

Pub Type

Journals

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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 October 13, 2025)