LCAO and plane waves

Predict reactions, mechanical, optical and electronic properties to help discover new and improved materials.

BAND, the accurate periodic density functional theory (DFT) code of the Amsterdam Modeling Suite shares many powerful features with our molecular DFT code ADF. Using atomic orbitals for periodic DFT calculations has many advantages over plane waves like a proper treatment of surfaces, efficient computations of sparse matter, and more direct and detailed analysis methods.

For fast calculations on dense systems, we also ship the plane wave code Quantum ESPRESSO. Both BAND and Quantum Espresso come with full GUI support for setting up, running and visualizing your results.

BAND

• All atoms, all electrons. No pseudopotential necessary
• Proper 1D and 2D periodicity as well
• Self-consistent spin-orbit coupling
• Modern xc functionals, e.g. r2SCAN-D4
• Spectroscopy: EPR (g & A tensors), EFG, Q-tensor, EELS, dielectric function
• Analysis: (p)DOS, orbitals, band structures including fat bands, COOP, QT-AIM, ELF, periodic energy decomposition

Quantum ESPRESSO (QE) & VASP

• Automatically install binaries for Windows, Mac, Linux (QE) or bring your own (VASP, QE)
• Easily set up, run, visualize simulations
• Extensive pseudopotential library
• Capitalize on the AMS driver for PES exploration, multiscale catalysis, building training data for parametrization

Work functions at interfaces

Check out this video on how to calculate the work function with LCAO-based periodic DFT code BAND, see also the work function tutorial.