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.
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 band structure with Brillouin zone visualization|
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