Next generation of ab initio energy density functionals : thoughts and facts from solvable models

March, N.H.

doi:10.1002/QUA.20304

Title

Next generation of ab initio energy density functionals : thoughts and facts from solvable models

Author

March, N.H.

Abstract

After a brief summary of trends revealed in the presentations of this DFT Conference, especially on ab initio energy density functionals and potentials, some emphasis will be given to the likely "next generation" of first-principles energy density functionals. The Slater exchange potential V-x(S1)(r) then seems a natural starting point, being related to the Dirac exchange energy density epsilon(x)(r) and the ground-state density n(r) by V(x)(S1()r) = 2epsilon(x)(r)/n(r). We then discuss various "corrections" to this Slater potential V(x)(S1()r). Although usually small compared with the exchange potential, the correlation contribution V-c(r) remains difficult to treat from first principles, but we refer to a few directions stemming from (generally two-electron) solvable models. Finally, we give some attention to the kinetic energy, especially the single-particle functional T-s[n] but also, again though from simple examples, to the correlation kinetic energy. (C) 2004 Wiley Periodicals, Inc.

Language

English

Source (journal)

International journal of quantum chemistry. - New York, N.Y., 1967, currens

Source (book)

10th International Conference on Applications of Density Functional, Theory in Chemistry and Physics, SEP 07-12, 2003, Brussels, BELGIUM

Publication

New York, N.Y. : Wiley , 2005

ISSN

0020-7608 [print]

1097-461X [online]

DOI