- Ground-state electronic properties. Electron charge and spin density; Electronic band structure and molecular orbitals; Electronic density of states; Atom-projected density of states; Electron population analysis; Charge transfer and bonding charge analysis; Electron potentials and electron-level alignment, ...
- Thermodynamic and thermomechanical properties. Equations of state; Linear and non-linear elastic constants (also T-dependent); Thermochemistry; Energies of formation (also as a function of T and P); Bonding strength; Defect energetics; Ab-initio surface thermodynamics; Driving forces for segregation, diffusion, clustering …
- Structural optimization and prediction. Equilibrium atomic positions in stable and metastable system geometries. (i.e. surface/interface terminations, molecular adsorbtion sites on surfaces, local environment at crystal and surface defects, …), Exploration of morphological and compositional phase space (i.e. cluster composition/surface/interface reconstructions, molecular adsorption, …)
- Structural stability, elastic and vibrational properties. Calculation of second and third derivatives of the total energy at arbitrary wavelengths, phonon dispersions; Electron–phonon and phonon–phonon interactions; Static response functions (dielectric tensors, Born effective charges). Thermal expansion coefficients and thermal conductivity.
Computational spectroscopy and microscopy
- Infrared spectra (IR), Raman tensors
- Nuclear magnetic resonance (NMR) and electronic paramagnetic resonance (EPR) parameters
- Core-level x-ray photoemission spectra XPS, x-ray absorption spectra (XAS), and Electron Energy Loss Spectroscopy (EELS)
- Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM) images