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DTSTAMP:20230831T095745Z
LOCATION:Davos
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UID:submissions.pasc-conference.org_PASC23_sess104_pos152@linklings.com
SUMMARY:P13 - Calculation of the Maximally Localized Wannier Functions in 
 the SIRIUS Library
DESCRIPTION:Poster\n\nGiovanni Consalvo Cistaro (EPFL), Nicola Colonna (Pa
 ul Scherrer Institute), Iurii Timrov (EPFL), Anton Kozhevnikov (ETH Zurich
  / CSCS), and Nicola Marzari (EPFL)\n\nElectronic properties of the materi
 als are one of the major line of research for studying existing and discov
 ering 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 Func
 tions (MLWF). The calculation of the MLWF can be optimized using the SIRIU
 S 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 calcula
 tion, with no need of writing/reading all the information. On the other ha
 nd, 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 sh
 ow preliminary performances of the computation of the MLWFs with the imple
 mentation in the SIRIUS library.\n\nSession Chair: Elaine M. Raybourn (San
 dia National Laboratories)
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