Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
Δημιουργός/Συγγραφέας:	[EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Helbig N. Rubio A. Gidopoulos N.I.
Εκδότης:	American Physical Society
Ημερομηνία:	2014
Γλώσσα:	Αγγλικά
ISSN:	1050-2947
DOI:	10.1103/PhysRevA.90.032511
Περίληψη:	We propose a scheme to bring reduced-density-matrix-functional theory into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately static and left-right correlation effects in molecules and keeping the good computational performance of DFT-based schemes. The key ingredient is to relax the requirement that the local potential is the functional derivative of the energy with respect to the density. Instead, we propose to restrict the search for the approximate natural orbitals within a domain where these orbitals are eigenfunctions of a single-particle Hamiltonian with a local effective potential. In this way, fractional natural occupation numbers are accommodated into Kohn-Sham equations allowing for the description of molecular dissociation without breaking spin symmetry. Additionally, our scheme provides a natural way to connect an energy eigenvalue spectrum to the approximate natural orbitals and this spectrum is found to represent accurately the ionization potentials of atoms and small molecules.
Τίτλος πηγής δημοσίευσης:	Physical Review A - Atomic, Molecular, and Optical Physics
Τόμος/Κεφάλαιο:	90
Τεύχος:	3
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2014 American Physical Society.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Σημειώσεις:	Seventh Framework Programme, FP7: 267374, 280879
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο