NIST logo

Publication Citation: Gradient Search Method for Orbital-Dependent Density-Functional Calculations

NIST Authors in Bold

Author(s): R Hyman; Mark D. Stiles; A Zangwill;
Title: Gradient Search Method for Orbital-Dependent Density-Functional Calculations
Published: December 15, 2000
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
Pages: pp. 15521 - 15526
Keywords: density functional theory;electronic structure of atoms;exact exchange;optimized effective potential;Quasi-Newton
Research Areas: Quantum Chemistry
PDF version: PDF Document Click here to retrieve PDF version of paper (139KB)