Periodic DFT with BAND

BAND is the periodic density functional theory extension of our molecular code ADF. Localized atomic orbital (LCAO) basis sets allow for the proper modeling of 1D (polymers) and 2D (surfaces) periodic structures without artifacts and reduced performance arising from the artificial three-dimensional periodicity necessary in popular plane wave codes. Furthermore, reliable relativistic methods (ZORA or spin-orbit coupling) are available with all-electron basis sets for the whole periodic table, removing the need for a pseudopotential / effective core potential approximation.

Key benefits and features for periodic DFT with BAND:

Relativistic effects in partial DOS explain voltage in lead batteries
A partial density of states analysis of PbO2 with and without relativistic effects. Pb 6s contraction increases battery voltage from 2.4V to 12V!
Silicon-BandStructure
Silicon band structure with Brillouin zone visualization

More about periodic DFT with BAND

Documentation: BAND manual, BAND tutorials, BAND examples
Easy job preparation and analysis with the GUI
Fast pre-optimization with DFTB, MOPAC2012, or UFF
Our authors

Free 30-day trial of periodic DFT with BAND

Convince yourself that our molecular and periodic density functional theory codes will advance your research efforts: please request a free trial. You can evaluate our fully functional, complete molecular modeling package, including BAND, for 30 days on any machine at your organization. During your trial, you will receive full support with answers to any question or problems you encounter.
If you have any other questions about BAND or our computational chemistry suite in general, please e-mail us.

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