#Quantumwise publications code

Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars NordstrГ¶m, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Jochym, FranГ§ois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine KГјГ§Гјkbenli, Yaroslav O. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar GrГҐnГ¤s, E. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin DuЕ‚ak, Olle Eriksson, JosГ© A. Kurt Lejaeghere, Gustav Bihlmayer, TorbjГ¶rn BjГ¶rkman, Peter Blaha, Stefan BlГјgel, Volker Blum, Damien Caliste, Ivano E. Kurt Lejaeghere, Veronique Van Speybroeck, Guido Van Oost and Stefaan Cottenier, Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals, Critical Reviews in Solid State and Materials Sciences 39, 1-24 (2014). Further information and a discussion of results can be found in the following papers:

#Quantumwise publications code

In addition, the code comparison database has been implemented in ASE. A README has been provided in the zip-file (see below), as well as the required input and script files. This quantity can act as an accuracy-based guideline when selecting a solid state DFT code for a specific task. О” is defined as the root-mean-square energy difference between the equations of state of the two codes, averaged over all crystals in a purely elemental benchmark set. This web page offers all necessary information to determine the О”-value between two solid state DFT codes within the PBE formalism.