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Beyond Koopmans' theorem: electron binding energies in disordered materials
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SYSNO ASEP 0517126 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Beyond Koopmans' theorem: electron binding energies in disordered materials Tvůrce(i) Muchová, E. (CZ)
Slavíček, Petr (UFCH-W) RIDČíslo článku 043001 Zdroj.dok. Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 31, č. 4 (2019)Poč.str. 29 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova density-functional-theory ; separated hybrid functionals ; valence ionization energies ; charge-transfer states ; kohn-sham orbitals ; ab-initio dft ; photoelectron-spectroscopy ; excited-states ; aqueous-solutions ; greens-function ; ionization Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Způsob publikování Omezený přístup Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000453613100001 EID SCOPUS 85058757949 DOI 10.1088/1361-648X/aaf130 Anotace The topical review focuses on calculating ionization energies (IE), or electronic polarons in quasi-particle terminology, in large disordered systems, e.g. for a solute dissolved in a molecular solvent. The simplest estimate of the ionization energy is provided by one-electron energies in the Hartree-Fock theory, but the calculated quantities are not accurate. Density functional theory as many-body theory provides a principal opportunity for calculating one-electron energies including correlation and relaxation effects, i.e. the true energies of electronic polarons. We argue that such a principal possibility materializes within the concept of optimally tuned range-separated hybrid functionals (OT-RSH). We describe various schemes for optimal tuning. Importantly, the OT-RSH scheme is investigated for systems capped with dielectric continuum, providing a consistent picture on the QM/dielectric boundary. Finally, some limitations and open issues of the OT-RSH approach are addressed. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2020 Elektronická adresa http://hdl.handle.net/11104/0302415
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