Martijn Marsman

TL;DR: A detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems is presented, indicating that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals.

TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.

TL;DR: A plane-wave-based algorithm was implemented in VASP (Vienna ab-initio simulation package) to allow for the calculation of the exact exchange of exact exchange and hybrid functionals, with excellent agreement for both atomization energies and geometries.

TL;DR: It is shown that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-consistent GW calculations.

TL;DR: An overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree-Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP) is presented.