solid_dmft: gray-boxing DFT+DMFT materials simulationswith TRIQS
Maximilian E. Merkel, Alberto Carta, Sophie Beck, Alexander Hampel
Abstract
Strongly correlated systems are a class of materials whose electronic structure is heavily influenced by the effect of electron-electron interactions. In these systems, an effective singleparticle description may not capture the many-body effects accurately. Although density functional theory (DFT) plus dynamical mean-field theory (DMFT) has proven successful in describing strongly correlated electron systems for over two decades, only very recently ready-to-use software packages have begun to become available, with most scientific research carried out by in-house codes developed and used in individual research groups. Given the complexity of the method, there is also the question of whether users should implement the formalism themselves for each problem or whether black-box software, analogous to popular DFT packages, would be beneficial to the community.