The periodic structure program BAND

BAND is the periodic extension of our molecular ADF code. The localized atomic orbital (LCAO) basis sets employed in BAND allow for the proper modeling of one-dimensional (polymers) and two-dimensional (surfaces) periodic systems 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 (or frozen-core) for the whole periodic table, removing the need of any pseudopotential approximation.

Key benefits and features for BAND calculations:

Efficiently parallelized with linear scaling techniques
Relativistic methods (ZORA, spin-orbit coupling) and all-electron basis sets available for the entire periodic table
Modern xc functionals include meta-GGAs and dispersion corrections e.g. GGA-D3-BJ, GGA+U, HTBS, TB-mBJ
Optimization of cell lattice parameters
Structure and reactivity: geometry optimizations, transition states, Hessians, thermodynamic properties
Solvent effects on surfaces and polymers with COSMO
Static homogeneous electric fields for surfaces and polymers
Spectroscopy: optical properties (TDDFT), EELS, NMR, EFG, Q-tensor, ESR, g-tensor, A-tensor
Analysis: band structure, bond energy decomposition, ELF, AIM, Mulliken population, form factors, DOS, STM

Solvent effects at the liquid-solid interface can be included with the unique combination of BAND and COSMO, as shown here modeling a dye-sensitized solar cell: a solvated N3 ruthenium complex on a TiO₂ surface.

More about BAND

Documentation: BAND manual, BAND tutorials, BAND examples
Fast pre-optimization with DFTB
Our authors

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