Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional

Autor:	Mario Piris, Juan Felipe Huan Lew-Yee, Jorge Martín del Campo
Rok vydání:	2022
Předmět:	Chemical Physics (physics.chem-ph) Condensed Matter - Strongly Correlated Electrons Strongly Correlated Electrons (cond-mat.str-el) Physics - Chemical Physics General Physics and Astronomy FOS: Physical sciences Physical and Theoretical Chemistry
DOI:	10.48550/arxiv.2212.01597
Popis:	This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate total energies while preserving spin, even for systems with a highly multi-configurational character. Several analyses were applied to the functional, namely i) how the charge is distributed in super-systems of two fragments, ii) the stability of ionization potentials while increasing the system size, and iii) potential energy curves of a neutral and charged diatomic system. GNOF was found to practically eliminate the charge delocalization error in many of the studied systems or greatly improves the results obtained previously with PNOF7. Comment: 7 pages, 3 figures
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3ee77d301ed3c3cc7b1327118283c86 Zobrazit plný text záznamu