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 methods (ZORA, spin-orbit coupling), all-electron basis sets for H-Uuo
- Modern xc functionals: meta-GGAs, dispersion e.g. GGA-D3-BJ, GGA+U, HTBS, TB-mBJ, GLLB-sc (band gaps)
- Structure & reactivity: lattice + coordinates optimization, transition states, Hessians, thermodynamic properties
- Spectroscopy: optical properties (TDDFT), EELS, NMR, EFG, Q-tensor, ESR, g-tensor, A-tensor
- Analysis: band structure, energy decomposition, ELF, AIM, Mulliken, form factors, Fermi surface, effective mass
- Density of states (DOS): partial DOS, local DOS (STM)
- Efficiently parallelized with linear scaling techniques
- Easy to build crystals and surfaces with GUI
- Large crystal structure database, import cif
- Static homogeneous electric fields, COSMO solvation for surfaces
Documentation and selected publications
Documentation: BAND manual
Fast pre-optimization with DFTB
, or UFF
Closing the band gap in 2D semiconductors
Key concepts: periodic DFT, electric field, band gap, spin-orbit
N. Zibouche, P. Philipsen, T. Heine, A. Kuc, Electron transport in MoWSeS monolayers in the presence of an external electric field, Phys. Chem. Chem. Phys. 16, 11251-11255 (2014).
BAND calculations explain break-through molecular charge transport experiment
Key concepts: BAND, NEGF, charge transport, orbital levels
M. L. Perrin, C. J. O. Verzijl, C. A. Martin, A. J. Shaikh, R. Eelkema, J. H. van Esch, J. M. van Ruitenbeek, J. M. Thijssen, H. S. J. van der Zant, and D. Dulic Large tunable image-charge effects in single-molecule junctions. Nature Nanotech. 8, 282-287 (2013)
Relativistic effects up the voltage in batteries
Key concepts: periodic DFT with BAND, relativistic effects (scalar and spin-orbit coupling) with ZORA
R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd, Relativity and the Lead-Acid Battery. Physical Review Letters 106, 018301 (2011).
Two Dimensional Materials Beyond MoS2
: Noble-Transition-Metal Dichalcogenides, Angew. Chem. Int. Ed. (2014)
Carbon clusters on the Ni(111) surface: a density functional theory study, Phys. Chem. Chem. Phys. (2014)
Free 30-day trial to evaluate periodic DFT with BAND
Convince yourself that our molecular and periodic density functional theory codes will advance your research efforts: request a free trial.
You can evaluate the complete ADF molecular modeling suite, 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. Please e-mail us with any other questions you may have about BAND or our other modules.