Beyond Koopmans' theorem: electron binding energies in disordered materials

Result code in 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>
Alternative codes found
RIV/60461373:22340/19:43918166
Result on the web
<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>

Result language
angličtina
Original language name
Beyond Koopmans' theorem: electron binding energies in disordered materials
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA18-23756S" target="_blank" >GA18-23756S: Transforming molecules with X-rays: Ab initio simulations in liquids</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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