Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00521856" target="_blank" >RIV/61388963:_____/20:00521856 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s00214-019-2539-6" target="_blank" >https://link.springer.com/article/10.1007/s00214-019-2539-6</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-019-2539-6" target="_blank" >10.1007/s00214-019-2539-6</a>
Alternative languages
Result language
angličtina
Original language name
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
Original language description
Multiconfiguration pair-density functional (MC-PDFT) theory provides an economical way to calculate the ground-state and excited-state energetics of strongly correlated systems. The energy is calculated from the kinetic energy, density, and on-top pair-density of a multiconfiguration wave function as the sum of kinetic energy, classical Coulomb energy, and on-top density functional energy. We have usually found good results with the translated Perdew–Burke–Ernzerhof (tPBE) on-top density functional, and in this article, we examine whether the results can be systematically improved by introducing scaling constants into the exchange and correlation terms. We find that only a small improvement is possible for electronic excitation energies and that no improvement is possible for bond energies.
Czech name
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Czech description
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Classification
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
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
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Volume of the periodical
139
Issue of the periodical within the volume
2
Country of publishing house
DE - GERMANY
Number of pages
10
Pages from-to
30
UT code for WoS article
000517981600001
EID of the result in the Scopus database
2-s2.0-85078180858