Tuning the quasi-harmonic treatment of crystalline ionic liquids within the density functional theory
Status PubMed-not-MEDLINE Language English Country United States Media print-electronic
Document type Journal Article
Grant support
19-04150Y
Grantová Agentura České Republiky
the Ministry of Education, Youth and Sports
Czech Science Foundation
PubMed
34958138
DOI
10.1002/jcc.26804
Knihovny.cz E-resources
- Keywords
- basis set superposition error, computational uncertainty, density functional error, ionic liquids, molecular crystals, phonons, quasi-harmonic approximation,
- Publication type
- Journal Article MeSH
Five ionic liquids are selected for benchmarking the performance of quasi-harmonic density functional theory (DFT) calculations of structural, phonon, and thermodynamic properties of their crystals. Data predicted by individual computational setups are sorted, establishing a distinct hierarchy among the first-principles approaches. PBE-D3 and B3LYP-D3 functionals are coupled with various plane wave and Gaussian-type orbital (GTO) basis sets. Propagation of the basis set superposition error and of the imperfections of both functionals into finite-temperature properties is discussed in detail. PBE-D3 together with a triple-zeta GTO basis set often yields the most accurate predictions of predicted molar volume and heat capacity with errors at 1% and 8%, respectively, representing the state-of-the-art for quasi-harmonic DFT calculations for crystalline ionic liquids. Fortuitous error cancellation between the basis-set superposition (overbinding) and PBE imperfection (overexpanding) strongly affects the overall accuracy, unlike the case of B3LYP/GTO calculations, impeding systematic convergence of the methodology towards higher accuracy.
Department of Physical Chemistry University of Chemistry and Technology Prague Prague Czech Republic
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