Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT
Δημιουργός/Συγγραφέας:	Bousiadi, Sofia Gidopoulos, Nikitas I [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Ημερομηνία:	2022-08-17
Γλώσσα:	Αγγλικά
ISSN:	1463-9084
DOI:	10.1039/d2cp01866g
Άλλο:	35924798
Περίληψη:	A density inversion method is presented, to obtain the constrained, optimal, local potential that has a prescribed asymptotic behaviour and reproduces optimally any given ground-state electronic density. This work builds upon the method of [Callow et al., J. Chem. Phys., 2020, 152, 164114.] and differs in the expansion of the screening density in orbital basis element products instead of basis functions of an additional auxiliary set. We demonstrated the method by applying it to densities from DFT, Hartree-Fock, CAS-SCF and RDMFT calculations. For RDMFT, we demonstrate that density inversion offers a viable single-particle description by comparing the ionization potentials for atomic and molecular systems to the corresponding experimental values. Finally, we show that with the present method, accurate correlation potentials can be obtained from the inversion of accurate densities.
Τίτλος πηγής δημοσίευσης:	Physical Chemistry Chemical Physics
Τόμος/Κεφάλαιο:	24
Τεύχος:	32
Σελίδες:	19279–19286
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Density inversion Reduced Density Matrix Functional Theory (RDMFT)
EU Grant:	HFRI PhD Fellowship grant
EU Grant identifier:	Fellowship Number: 1310
Κάτοχος πνευματικών δικαιωμάτων:	© the Owner Societies 2022
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1039/D2CP01866G
Σημειώσεις:	This work was supported by the Hellenic Foundation for Research and Innovation (HFRI) under the HFRI PhD Fellowship grant (Fellowship Number: 1310).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο