Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional Theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43914366" target="_blank" >RIV/60461373:22340/17:43914366 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.7b00675" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.7b00675</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00675" target="_blank" >10.1021/acs.jctc.7b00675</a>

Result language
angličtina
Original language name
Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional Theory
Original language description
The applicability range of density functional theory (DFT) can be improved with no additional parametrization by imposing some exact conditions. Enforcing equality between the orbital energy of the highest occupied Kohn–Sham orbital and ionization energy, determined from the total energy difference between neutral and ionized states (ΔKS), leads to the concept of optimally tuned range-separated hybrid functionals. Here, we present an alternative tuning scheme for range-separated hybrid functionals based on enforcing the equality between the ΔKS ionization energy and the ionization energy calculated by means of the time-dependent DFT using the concept of ionization as an excitation to the distant center (OT-IEDC scheme). The scheme can be naturally applied to solvated systems described either within the explicit solvation or dielectric continuum models. We test the performance of the scheme on a benchmark set of molecules. We further show that the scheme allows for reliably modeling liquid phase photoemission spectra.
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
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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