Almost exact exchange at almost no computational cost in electronic structure

Peter Elliott, Attila Cangi, Stefano Pittalis, E. K. U. Gross, and Kieron Burke
Phys. Rev. A 92, 022513 – Published 27 August 2015

Abstract

Potential-functional theory is an intriguing alternative to density-functional theory for solving electronic-structure problems. We derive and solve equations using interacting potential functionals. A semiclassical approximation to exchange in one dimension with hard-wall boundary conditions is found to be almost exact (compared to standard density-functional approximations). The variational stability of this approximation is tested, and its far greater accuracy relative to the local-density approximation demonstrated. Even a fully orbital-free potential-functional calculation yields little error relative to exact exchange, for more than one orbital.

  • Figure
  • Figure
  • Figure
  • Received 11 August 2014

DOI:https://doi.org/10.1103/PhysRevA.92.022513

©2015 American Physical Society

Authors & Affiliations

Peter Elliott1, Attila Cangi1, Stefano Pittalis2, E. K. U. Gross1, and Kieron Burke3

  • 1Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Saale), Germany
  • 2CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena, Italy
  • 3Department of Chemistry, University of California, Irvine, California 92697, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 92, Iss. 2 — August 2015

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×