Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

Kreppel, Andrea; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian (2020): Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark. In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 5: S. 2985-2994

Abstract

A formulation of range-separated random phase approximation (RPA) based on our efficient omega-CDGD-RI-RPA [J. Chem. Theory Comput. 2018, 14, 2505] method and a large scale benchmark study are presented. By application to the GMTKN55 data set, we obtain a comprehensive picture of the performance of range-separated RPA in general main group thermochemistry, kinetics, and noncovalent interactions. The results show that range-separated RPA performs stably over the broad range of molecular chemistry included in the GMTKN55 set. It improves significantly over semilocal DFT but it is still less accurate than modern dispersion corrected double-hybrid functionals. Furthermore, range-separated RPA shows a faster basis set convergence compared to standard full-range RPA making it a promising applicable approach with only one empirical parameter.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 1549-9618
• Sprache: Englisch