ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The Weizsäcker functional TW is a necessary element to explain basic physical and chemical phenomena of atomic and molecular systems in the general density functional theory initiated by Hohenberg and Kohn. Here, rigorous inequalities which involve the functional TW and two arbitrary power-type density functionals ωα ≔ ∫ ρα(r)dr are found by the successive applications of Sobolev and Hölder inequalities. Particular cases of these inequalities give lower bounds to the Weizsacker functional of an N-electron system in terms of a fundamental and/or experimentally measurable quantity such as, e.g., the Thomas-Fermi kinetic energy T0, the Dirac-Slater exchange energy K0 and the average electronic density 〈ρ〉 in doing so, some known relationships appear. A numerical Hartree-Fock study of the accuracy of some resulting lower bounds is carried out. Finally, rigorous relationships between the Weizsäcker functional and the Boltzmann-Shannon information entropy of the system under consideration are given. © 1995 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560518
