On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43900343" target="_blank" >RIV/60461373:22340/15:43900343 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00066" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00066</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00066" target="_blank" >10.1021/acs.jctc.5b00066</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.

Popis výsledku v původním jazyce

We investigate the performance of optimally tuned range-separated hybrid functionals (OT-RSH) for modeling X-ray absorption spectra (XAS) of a benchmark set of simple molecules (water, ammonia, methane, hydrogen peroxide, hydrazine, and ethane), using time-dependent density functional theory (TDDFT). Spectra were simulated within the Path Integral based Reflection Principle methodology. Relative intensities, peak positions, and widths were compared with available experimental data. We show that the OT-RSH approach outperforms empirically parametrized functionals in terms of relative peak positions and intensities. Furthermore, we investigate the effect of geometry specific tuning where the range separation parameter is optimized for each geometry. Finally, we propose a simple correction scheme allowing for calculations of XAS on the absolute energy scale using the OT-RSH approach combined with DeltaSCF/TDDFT-based calculations of core ionization energies.

Název v anglickém jazyce

On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.

Popis výsledku anglicky

We investigate the performance of optimally tuned range-separated hybrid functionals (OT-RSH) for modeling X-ray absorption spectra (XAS) of a benchmark set of simple molecules (water, ammonia, methane, hydrogen peroxide, hydrazine, and ethane), using time-dependent density functional theory (TDDFT). Spectra were simulated within the Path Integral based Reflection Principle methodology. Relative intensities, peak positions, and widths were compared with available experimental data. We show that the OT-RSH approach outperforms empirically parametrized functionals in terms of relative peak positions and intensities. Furthermore, we investigate the effect of geometry specific tuning where the range separation parameter is optimized for each geometry. Finally, we propose a simple correction scheme allowing for calculations of XAS on the absolute energy scale using the OT-RSH approach combined with DeltaSCF/TDDFT-based calculations of core ionization energies.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA13-34168S" target="_blank" >GA13-34168S: Ab initio simulace rentgenové fotodynamiky a spektroskopie ve vodných roztocích</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

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

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Svazek periodika

11

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

3234-44

Kód UT WoS článku

000358104800034

EID výsledku v databázi Scopus

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