On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA13-34168S" target="_blank" >GA13-34168S: Ab Initio Simulations of X-ray Initiated Photodynamics and Spectroscopy in Water Solutions</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
11
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
3234-44
UT code for WoS article
000358104800034
EID of the result in the Scopus database
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