Conference paper ยท Journal article
Range-dependent adiabatic connections
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 rangeseparated hybrid schemes is discussed.
Language: | Undetermined |
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Publisher: | American Institute of Physics |
Year: | 2012 |
Pages: | 92-99 |
Proceedings: | INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) |
ISSN: | 15517616 and 0094243x |
Types: | Conference paper and Journal article |
DOI: | 10.1063/1.4771706 |