Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Improving the exchange and correlation potential in density-functional approximations through constraints
Δημιουργός/Συγγραφέας:	Callow, Timothy J Pearce, Benjamin J Pitts, Tom [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Hodgson, Matthew J P Gidopoulos, Nikitas I
Εκδότης:	The Royal Society of Chemistry
Ημερομηνία:	2020-12-04
Γλώσσα:	Αγγλικά
DOI:	10.1039/d0fd00069h
Άλλο:	32940317
Περίληψη:	We review and expand on our work to impose constraints on the effective Kohn-Sham (KS) potential of local and semi-local density-functional approximations. Constraining the minimisation of the approximate total energy density-functional invariably leads to an optimised effective potential (OEP) equation, the solution of which yields the KS potential. We review briefly our previous work on this and demonstrate with numerous examples that despite the well-known mathematical issues of the OEP with finite basis sets, our OEP equations are numerically robust. We demonstrate that appropriately constraining the 'screening charge' which corresponds to the Hartree, exchange and correlation potential not only corrects its asymptotic behaviour but also allows the exchange and correlation potential to exhibit a non-zero derivative discontinuity, a feature of the exact KS potential that is necessary for the accurate prediction of band-gaps in solids but very hard to capture with semi-local approximations.
Τίτλος πηγής δημοσίευσης:	Faraday discussions
Τόμος/Κεφάλαιο:	224
Σελίδες:	126–144
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Μαθηματικά[EN] Mathematics [EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	Density-functional approximation (DFA) Constraints CDFA method Optimised effective potential (OEP) Kohn-Sham (KS)
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 The Royal Society of Chemistry
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.rsc.org/en/content/articlelanding/2020/FD/D0FD00069H
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://pubs.rsc.org/en/journals/journalissues/fd#!recentarticles&adv
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο