eQE 2.0: Subsystem DFT beyond GGA functionals

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals.

There have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these provide a different test of the methods. We present calculations of the geometries of nineteen covalent-bond forming transition states using HF and twelve different functionals, including GGA, hybrid-GGA and hybrid meta...

DFT-GGA Calculation of C2H4 and C2H on Pd(110)

where EPd/et, EPd, and Eet are the total energies of the Pd(110)–c(2×2)-ethylene adsorption system, the bare Pd slab and the free ethylene molecule, respectively. The supercell for the calculation had dimensions of a = b = 4.780 Å, c = 19.319 Å, α = β = 90◦, and γ = 70.53◦, and consisted of seven layers of Pd atoms and a vacuum region with a thickFig. 1. Stable adsorption states of c(2×2)-C2H4 ...

Subsystem-DFT potential-energy curves for weakly interacting systems.

Kohn-Sham density-functional theory (DFT) within the local-density approximation (LDA) or the generalized-gradient approximation (GGA) is known to fail for the correct description of London dispersion interactions. Often, not even bound potential-energy surfaces are obtained for van der Waals complexes, unless special correction schemes are employed. In contrast to that, there has been some evi...

Subsystem functionals and the missing ingredient of confinement physics in density functionals Citation

functionals and the missing ingredient of confinement physics in density functionals. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. The subsystem functional sche...

Subsystem functionals and the missing ingredient of confinement physics in density functionals