LCAO and plane waves

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

BAND is the accurate periodic density functional theory (DFT) code of the Amsterdam Modeling Suite, sharing many powerful features with our molecular DFT code ADF. Its atomic-orbital approach is especially useful for surfaces, low-dimensional systems, sparse matter, relativistic effects, and detailed chemical analysis.

For fast calculations on dense periodic systems, AMS also ships with the plane-wave code Quantum ESPRESSO. Both BAND and Quantum ESPRESSO come with GUI support for setting up, running, and visualizing your results.

BAND

• All atoms, all electrons. No pseudopotentials needed
• Proper 1D and 2D periodicity as well
• Self-consistent spin-orbit coupling
• Modern XC functionals, full hybrids, LibXC, LAK, r2SCAN-D4
• D3 and D4 dispersion
• Spectroscopy: EPR (g & A tensors), EFG, Q-tensor, EELS, dielectric function
• Analysis: DOS/PDOS, orbitals, band structures including fat bands, COOP, QTAIM, ELF, periodic energy decomposition
• Restartable DOS and band-structure analysis

Quantum ESPRESSO (QE)

• Automatically install binaries for Windows, Mac, Linux, or bring your own
• Easily set up, run, and visualize simulations
• Extensive pseudopotential library
• AMS Driver workflows: optimizations, MD, NEB, PES scans, phonons
• Work functions, IR/Raman spectra, and magnetic anisotropy energy
• Grand canonical SCF calculations
• PES exploration, multiscale catalysis, and training data for parameterization

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.