Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
Abstract
makes an empirical dispersion correction redundant; (b) generalized gradient approximation (GGA) or meta-GGA semilocal correlation functionals offer no advantage over the local density approximation (LDA) in this framework; (c) if a dispersion correction is retained, then simple Slater exchange leads to no significant loss in accuracy. It is possible to create a six-parameter functional with WTMAD2 = 1.42 that has no post-LDA density functional theory components and no dispersion correction in the final energy.
Topics & Concepts
Dispersion (optics)Density functional theoryPerturbation theory (quantum mechanics)Hybrid functionalAb initioMathematicsWave functionLocal-density approximationCorrelationFunction (biology)PhysicsStatistical physicsApplied mathematicsMathematical analysisComputational chemistryQuantum mechanicsChemistryGeometryEvolutionary biologyBiologyAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesAdvanced NMR Techniques and Applications