Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Generalized Pauli constraints in reduced density matrix functional theory
Δημιουργός/Συγγραφέας:	Theophilou I. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Marques M.A.L. Helbig N.
Εκδότης:	American Institute of Physics Inc.
Ημερομηνία:	2015
Γλώσσα:	Αγγλικά
ISSN:	0021-9606
DOI:	10.1063/1.4918346
Περίληψη:	Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.
Τίτλος πηγής δημοσίευσης:	Journal of Chemical Physics
Τόμος/Κεφάλαιο:	142
Τεύχος:	15
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2015 AIP Publishing LLC.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο