Journal of Mathematical Chemistry

, Volume 51, Issue 5, pp 1397–1409

Variational principle, Hohenberg–Kohn theorem, and density function origin shifts

Authors

    • Institut de Química ComputacionalUniversitat de Girona
Original Paper

DOI: 10.1007/s10910-013-0154-7

Cite this article as:
Carbó-Dorca, R. J Math Chem (2013) 51: 1397. doi:10.1007/s10910-013-0154-7

Abstract

Origin shifts performed on the density functions (DF) permit to express the Hohenberg–Kohn theorem (HKT) as a consequence of the variational principle. Upon ordering the expectation values of Hermitian operators, an extended variational principle can be described using origin shifted DF. Under some restrictions, HKT can be extended for some specific Hermitian operators.

Keywords

Density function origin shiftVariational principle Hohenberg–Kohn TheoremExtended variational principle

Copyright information

© Springer Science+Business Media New York 2013