There is a newer version of the record available.

Published May 11, 2021 | Version v0.1.0
Software Open

hubbard: v0.1.0

Creators

  • 1. Donostia International Physics Center
  • 2. Technical University of Denmark

Contributors

  • 1. Donostia International Physics Center
  • 2. Technical University of Denmark

Description

This release includes the following changes:

  • Discontinued python2 support.
  • Implemented the new and efficient mixing schemes from sisl. Default is now DIISMixer/PulayMixer instead of simple linear mixing.
  • Enabled calculations with open boundary conditions
  • Export of spin polarization to SIESTA fdf format (DM.InitSpin).
  • Renamed variable dm for n (spin densities)
  • Renamed Hubbard package for hubbard
  • Improved documentation
  • Minor bug fixes and improvements

Notes

Financial support from Spanish AEI (FIS2017-83780-P), the Basque Departamento de Educación through the PhD scholarship no. PRE_2020_2_0049 (S.S.) and the European Union's Horizon 2020 (FET-Open project SPRING Grant No. 863098) is acknowledged.

Files

Files (304.8 kB)

Name Size Download all
md5:d25ccd14403033830723e936a224e221
304.8 kB Download

Additional details

Funding

SPRING – SPin Research IN Graphene 863098
European Commission

References