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Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection
Author(s) -
Teale Andrew M.,
Helgaker Trygve,
Savin Andreas
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500132
Subject(s) - kinetic energy , adiabatic process , connection (principal bundle) , correlation , density functional theory , statistical physics , physics , work (physics) , energy (signal processing) , orbital free density functional theory , representation (politics) , time dependent density functional theory , theoretical physics , classical mechanics , quantum mechanics , mathematics , geometry , politics , political science , law
The adiabatic‐connection framework has been widely used to explore the properties of the correlation energy in density‐functional theory. The integrand in this formula may be expressed in terms of the electron–electron interactions directly, involving intrinsically two‐particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one‐particle quantities. In this work, we explore this alternative representation for the correlation energy and highlight some of its potential for the construction of new density functional approximations. The kinetic‐energy based integrand is effective in concentrating static correlation effects to the low interaction strength regime and approaches zero asymptotically, offering interesting new possibilities for modeling the correlation energy in density‐functional theory