What’s new in Band 2022.1¶
- Mulliken analysis (including PDOS) with spin-orbit coupling, see tutorial
- Alternative elements (model impurities, fractional site occupancies)
- Electron energy density function, also known as X.
- Fermi surface, see tutorial
What’s new in Band 2021.1¶
- The D4(EEQ) dispersion correction can now be used for periodic systems.
- r2SCAN-D4 XC functional
- New AMS driver features can be used in combination with BAND. See the page What’s new in the AMS driver for more details.
What’s new in Band 2020¶
- New default: Scalar relativistic ZORA is now enabled by default (in previous versions “non-relativistic” was the default).
- Basis sets for Uue (Z=119) and Ubn (Z=120) added
- BAND can be used in QM/MM calculations with the new Hybrid Engine. See the Hybrid Engine manual and tutorial for more details.
- New AMS driver features can be used in combination with BAND. See the page What’s new in the AMS2020 driver for more details (particularly important for BAND are the new strain-constraints and the periodic geometry optimizer improvements).