Nesta semana a Profa. Marília Junqueira Caldas, do Grupo Teórico de Materiais, apresentará o artigo: “Reproducibility in Density Functional Theory Calculations of Solids Science”, 351, 1415 (25 March 2016) K. Lejaeghere et al.
19 de abril, terça-feira, na Sala de Seminários José Roberto Leite Ed. Alessandro Volta (bloco C) – Sala 110, IFUSP, às 12h10
Abstract:
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a communitywide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements. http://science.sciencemag.org/content/351/6280/aad3000
