P13 - Calculation of the Maximally Localized Wannier Functions in the SIRIUS Library
DescriptionElectronic properties of the materials are one of the major line of research for studying existing and discovering novel materials. DFT+U and Koopman spectral functionals constitute a good approach for correcting the DFT band structure, which is usually not good for the prediction of some of the properties of the materials, such as the band gap. Both functionals are implemented in Quantum ESPRESSO, and both can be calculated starting from the Maximally Localized Wannier Functions (MLWF). The calculation of the MLWF can be optimized using the SIRIUS library. On one hand, the cost of the calculation can be reduced if one runs the minimization of the spread functional right after the DFT calculation, with no need of writing/reading all the information. On the other hand, all the bottlenecks in the calculation of the MLWF are represented by matrix multiplications; hence, the calculation can be easily optimized in parallel architectures, both at the MPI level or accelerating the program on GPUs. In this work, we present the implementation, validation and we show preliminary performances of the computation of the MLWFs with the implementation in the SIRIUS library.
TimeMonday, June 2611:20 - 11:50 CEST