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Alternative separation of exchange and correlation in density-functional theory
Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden .
Sandia National Laboratories, Albuquerque, New Mexico, USAS.
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 68, no 24, 245120- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society , 2003. Vol. 68, no 24, 245120- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86300DOI: 10.1103/PhysRevB.68.245120ISI: 000188391900043OAI: diva2:576373
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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