Range-dependent Adiabatic Connections

A. M. Teale, Sonia Coriani, T. Helgaker

Research output: Contribution to conferencePaperResearchpeer-review

Abstract

Recently, we have implemented a scheme for the calculation of the adiabatic connection linking the Kohn-Sham system to the physical, interacting system. This scheme uses a generalized Lieb functional, in which the electronic-interaction strength is varied in a simple linear fashion, keeping the potential or the density fixed in the process. In the present work, we generalize this scheme further to accommodate arbitrary two-electron operators, allowing the calculation of adiabatic connections following alternative paths as outlined by Yang [J. Chem. Phys. 109, 10107 (1998)]. Specifically, we examine the error-function and Gaussian-attenuated error-function adiabatic connections. We explore the high-density and strong static-correlation regimes for two-electron systems. The resulting adiabatic connections give an alternative view of the exchange-correlation problem and their utility for the development of new exchange-correlation functionals in Kohn-Sham and range-separated hybrid schemes is discussed.
Original languageEnglish
Publication date2012
Number of pages8
DOIs
Publication statusPublished - 2012
Externally publishedYes
EventInternational conference of computational methods in sciences and engineering - Rhodes, Greece
Duration: 29 Sep 20094 Oct 2009
Conference number: 2009

Conference

ConferenceInternational conference of computational methods in sciences and engineering
Number2009
CountryGreece
CityRhodes
Period29/09/200904/10/2009

Cite this

Teale, A. M., Coriani, S., & Helgaker, T. (2012). Range-dependent Adiabatic Connections. Paper presented at International conference of computational methods in sciences and engineering, Rhodes, Greece. https://doi.org/10.1063/1.4771706