Meta-GGA performance in solids at almost GGA cost

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...

Construction of an optimal GGA functional for molecules and solids

The specialized exchange-correlation functionals of Wu and Cohen [Phys. Rev. B 73, 235116 (2006)] (WC) and Hammer et al. [Phys. Rev. B 59, 7413 (1999)] [revised Perdew, Burke, and Ernzerhof (RPBE)] yield good results for either the lattice constants of solids or the atomization energies of molecules, respectively, but are rather poor for the opposite quantity. By combining the WC and RPBE funct...

Formation enthalpies by mixing GGA and GGA + U calculations

A new hybrid functional including a meta-GGA approach

In this Letter we propose a new hybrid exchange–correlation functional, in which a recently developed exchange (mPBE) and a meta-GGA correlation (KCIS) are integrated in a hybrid Hartree–Fock/Density Functional Theory scheme. In such approach only one, or two in the G2-optimized version, parameters are adjusted on experimental data, all the others being derived from purely theoretical considera...

Gga Ata Aaa Got Gaa C ' a Gga Gct Cca Cgc Aag Atc Gtg

Bullous pemphigoid (BP) is an autoimmune disease characterized by subepidermal vesicles and the presence of autoantibodies directed against the epidermal basement membrane zone. Previous studies have identified two protein components of the hemidesmosome, BP180 and BP230, as the primary antigenic targets of BP autoantibodies. We have recently reported the isolation of a 1.0-kb BP180 cDNA. Seque...