1. Home page
  2. Search

Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory

This item is provided by the institution :
National Hellenic Research Foundation (NHRF)   

Repository :
Helios - Repository of the National Hellenic Research Foundation (NHRF)  | repositories EKT   

see the original item page
in the repository's web site and access all digital files if the item*



Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory
Helbig, N.
Gidopoulos, N. I.
Article
2012-10-01
2012-10-01T15:28:56Z
2010-02-28
We report a size-inconsistency problem for several functionals within reduced density matrix functional theory. Being explicit functionals of the natural orbitals and occupation numbers, instead of the one-body reduced density matrix, many of the approximate functionals are not invariant under unitary transformations in the subspace of degenerate occupation numbers. One such transformation mixes the degenerate natural orbitals of identical independent subsystems, delocalizing them. Noninvariance under this transformation results in size inconsistency for some of the approximations while others avoid this pathology by favoring orbital localization.
English
Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ)
Τύποι Τεκμηρίων
Άρθρο σε περιοδικό
Συλλογές του Ήλιος
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)
Άρθρο σε περιοδικό
EC_fundedresources set
Driver
Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ)
Video



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)