Beyond Koopmans' theorem: electron binding energies in disordered materials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00517126" target="_blank" >RIV/61388955:_____/19:00517126 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22340/19:43918166

Výsledek na webu

<a href="http://hdl.handle.net/11104/0302415" target="_blank" >http://hdl.handle.net/11104/0302415</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-648X/aaf130" target="_blank" >10.1088/1361-648X/aaf130</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Beyond Koopmans' theorem: electron binding energies in disordered materials

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Beyond Koopmans' theorem: electron binding energies in disordered materials

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-23756S" target="_blank" >GA18-23756S: Transformace molekul rentgenovým zářením: Ab initio simulace v kapalinách</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physics-Condensed Matter

ISSN

0953-8984

e-ISSN

—

Svazek periodika

31

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

29

Strana od-do

043001

Kód UT WoS článku

000453613100001

EID výsledku v databázi Scopus

2-s2.0-85058757949