TY - JOUR
T1 - Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids
AU - Kim, Minho
AU - Gould, Tim
AU - Izgorodina, Ekaterina I.
AU - Rocca, Dario
AU - Lebègue, Sébastien
N1 - Funding Information:
This work was performed using the HPC Mesocenter ‘‘Explor’’ of the University of Lorraine. M. K., D. R., and S. L acknowledge financial support through the COMETE project (COnception in silico de Matériaux pour l’EnvironmenT et l’Energie) cofunded by the European Union under the program ‘‘FEDER-FSE Lorraine et Massif des Vosges 2014–2020’’ as well as from the ‘‘Agence Nationale de la Recherche’’ with the grant LIQUI2D (ANR-18-CE09-0018).
Publisher Copyright:
© the Owner Societies.
PY - 2021/12/7
Y1 - 2021/12/7
N2 - We test a number of dispersion corrected versatile Generalized Gradient Approximation (GGA) and meta-GGA functionals for their ability to predict the interactions of ionic liquids, and show that most can achieve energies within 1 kcal mol-1 of benchmarks. This compares favorably with an accurate dispersion corrected hybrid, ωB97X-V. Our tests also reveal that PBE (Perdew-Burke-Ernzerhof GGA) calculations using the plane-wave projector augmented wave method and Gaussian Type Orbitals (GTOs) differ by less than 0.6 kJ mol-1 for ionic liquids, despite ions being difficult to evaluate in periodic cells-Thus revealing that GTO benchmarks may be used also for plane-wave codes. Finally, the relatively high success of explicit van der Waals density functionals, compared to elemental and ionic dispersion models, suggests that improvements are required for low-cost dispersion correction models of ions. This journal is
AB - We test a number of dispersion corrected versatile Generalized Gradient Approximation (GGA) and meta-GGA functionals for their ability to predict the interactions of ionic liquids, and show that most can achieve energies within 1 kcal mol-1 of benchmarks. This compares favorably with an accurate dispersion corrected hybrid, ωB97X-V. Our tests also reveal that PBE (Perdew-Burke-Ernzerhof GGA) calculations using the plane-wave projector augmented wave method and Gaussian Type Orbitals (GTOs) differ by less than 0.6 kJ mol-1 for ionic liquids, despite ions being difficult to evaluate in periodic cells-Thus revealing that GTO benchmarks may be used also for plane-wave codes. Finally, the relatively high success of explicit van der Waals density functionals, compared to elemental and ionic dispersion models, suggests that improvements are required for low-cost dispersion correction models of ions. This journal is
UR - http://www.scopus.com/inward/record.url?scp=85120458657&partnerID=8YFLogxK
U2 - 10.1039/d1cp03888e
DO - 10.1039/d1cp03888e
M3 - Article
C2 - 34782901
AN - SCOPUS:85120458657
SN - 1463-9076
VL - 23
SP - 25558
EP - 25564
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 45
ER -