Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Empirical functionals for reduced-density-matrix-functional theory
Δημιουργός/Συγγραφέας:	Marques, Miguel A. L. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Εκδότης:	American Physical Society
Τόπος έκδοσης:	COLLEGE PK
Ημερομηνία:	2008-03
Γλώσσα:	Αγγλικά
ISSN:	1050-2947
DOI:	10.1103/PhysRevA.77.032509
Περίληψη:	We present fully empirical exchange-correlation functionals to be used within reduced-density-matrixfunctional theory (RDMFT). These are of the popular J-K form [involving only Coulomb-(J) and exchange- (K) type integrals over the natural orbitals], where the function of the occupation numbers that multiplies the Fock orbital term is written as a Pade approximant. The coefficients of the Pade approximant are optimized for a test set of eight molecules, and then refined for a larger set of 35 molecules. Two different approaches were tried, either keeping the self-interaction terms, or by removing them explicitly from the functional. The functionals thus obtained involve very few parameters, but are able to outperform other RDMFT functionals, yielding correlation energies that are, on average, even slightly better than second-order Moller-Plesset theory.
Τίτλος πηγής δημοσίευσης:	Physical Review A
Τόμος/Κεφάλαιο:	77
Τεύχος:	3
Σελίδες:	[4]
Θεματική Κατηγορία:	[EL] Οπτική. Φώς[EN] Optics. Light
Λέξεις-Κλειδιά:	Physics, Atomic, Molecular & Chemical
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Όροι και προϋποθέσεις δικαιωμάτων:	This article may be downloaded for personal use only. Any other use requires prior permission of the author and American Physical Society (APS). This article appears in "Phys. Rev. A 77, 032509 – Published 21 March 2008" and can be found at the following URL on the APS website: https://journals.aps.org/pra/abstract/10.1103/PhysRevA.77.032509
Ηλεκτρονική διεύθυνση περιοδικού (link) :	http://pra.aps.org
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο