Title




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




 
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 firstprinciples energy density functionals. The Slater exchange potential Vx(S1)(r) then seems a natural starting point, being related to the Dirac exchange energy density epsilon(x)(r) and the groundstate 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 Vc(r) remains difficult to treat from first principles, but we refer to a few directions stemming from (generally twoelectron) solvable models. Finally, we give some attention to the kinetic energy, especially the singleparticle functional Ts[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.
 
Source (book)




10th International Conference on Applications of Density Functional, Theory in Chemistry and Physics, SEP 0712, 2003, Brussels, BELGIUM
 
Publication




New York, N.Y.
:
2005
 
ISSN




00207608
 
Volume/pages




101
:5
(2005)
, p. 494505
 
ISI




000226699400003
 
Full text (Publisher's DOI)




 
Full text (publisher's version  intranet only)




 
