Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
Abstract
-D4 approaching the performance of revDSD-PBEP86-D4 and the Berkeley ωB97M(2). This form appears to be fairly insensitive to the choice of the semilocal functional but does exhibit stronger basis set sensitivity than the PT2-based double hybrids (due to much larger prefactors for the nonlocal correlation). As an alternative, we explored adding an MP3-like correction term (in a medium-sized basis set) to a range-separated ωDSD-PBEP86-D4 double hybrid and found it to have significantly lower WTMAD2 (weighted mean absolute deviation) for the large and chemically diverse GMTKN55 benchmark suite; the added computational cost can be mitigated through density fitting techniques.
Topics & Concepts
Random phase approximationPerturbation theory (quantum mechanics)Benchmark (surveying)Statistical physicsBasis setRange (aeronautics)Degeneracy (biology)Standard deviationPhase (matter)Basis (linear algebra)PhysicsMathematicsApplied mathematicsDensity functional theoryQuantum mechanicsStatisticsMaterials scienceBiologyGeodesyComposite materialGeometryBioinformaticsGeographySpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamics