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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

13

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

"4972–4983"

Kód UT WoS článku

000412965700030

EID výsledku v databázi Scopus

2-s2.0-85032203327