Self-interaction error in DFT-based modelling of ionic liquids

The modern computer simulations of potential green solvents of the future, involving the room temperature ionic liquids, heavily rely on density functional theory (DFT). In order to verify the appropriateness of the common DFT methods, we have investigated the effect of the self-interaction error (S...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-01, Vol.18 (3), p.2175-2182
Main Authors: Lage-Estebanez, Isabel, Ruzanov, Anton, García de la Vega, José M, Fedorov, Maxim V, Ivaništšev, Vladislav B
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The modern computer simulations of potential green solvents of the future, involving the room temperature ionic liquids, heavily rely on density functional theory (DFT). In order to verify the appropriateness of the common DFT methods, we have investigated the effect of the self-interaction error (SIE) on the results of DFT calculations for 24 ionic pairs and 48 ionic associates. The magnitude of the SIE is up to 40 kJ mol −1 depending on the anion choice. Most strongly the SIE influences the calculation results of ionic associates that contain halide anions. For these associates, the range-separated density functionals suppress the SIE; for other cases, the revPBE density functional with dispersion correction and triple- ζ Slater-type basis is suitable for computationally inexpensive and reasonably accurate DFT calculations. Self-interaction error related to DFT methods was investigated for calculations of interaction energies involving ionic liquids.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp05922d