Alternative separation of exchange and correlation in density-functional theory

R. Armiento and A. E. Mattsson
Phys. Rev. B 68, 245120 – Published 30 December 2003
PDFExport Citation

Abstract

It has recently been shown that local values of the conventional exchange energy per particle cannot be described by an analytic expansion in the density variation. Yet, it is known that the total exchange-correlation (XC) energy per particle does not show any corresponding nonanalyticity. Indeed, the nonanalyticity is here shown to be an effect of the separation into conventional exchange and correlation. We construct an alternative separation in which the exchange part is made well behaved by screening its long-ranged contributions, and the correlation part is adjusted accordingly. This alternative separation is as valid as the conventional one, and introduces no new approximations to the total XC energy. We demonstrate functional development based on this approach by creating and deploying a local-density-approximation-type XC functional. Hence, this work includes both the theory and the practical calculations needed to provide a starting point for an alternative approach towards improved approximations of the total XC energy.

  • Received 15 August 2003

DOI:https://doi.org/10.1103/PhysRevB.68.245120

©2003 American Physical Society

Authors & Affiliations

R. Armiento*

  • Department of Physics, Royal Institute of Technology, AlbaNova University Center, SE-106 91 Stockholm, Sweden

A. E. Mattsson

  • Computational Materials and Molecular Biology, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA

  • *Electronic address: rar@theophys.kth.se
  • Electronic address: aematts@sandia.gov

References (Subscription Required)

Click to Expand
Issue

Vol. 68, Iss. 24 — 15 December 2003

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×