Structural and ground-state electronic properties

Theory & Simulation (Theory & Simulation )
  • 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
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          provided by:
CNR-IOM (TS)
Italy
ICN2
Spain
UMIL
Italy
EPFL
Switzerland
JÜLICH
Germany
CNR-ISM
Italy
CNR-IOM (TS)
Italy
Quantum ESPRESSO
Total energy calculations, Structural optimizations, Density of states, Band structure
ICN2
Spain
SIESTA
Ground-state electronic properties Structural Optimization and Prediction Thermodynamic properties of solids and liquids Structural stability, elasticity and vibrational properties Structural instabilities (Charge density waves, etc) Energetics of point defects (neutral and charged) Core level energy shifts STM and STS simulations
CNR-ISM
Italy
Yambo
Yambo is a general purpose tool for theoretical spectroscopy. The code can perform several kind of calculations (https://www.yambo-code.eu/about/). Yambo runs on top of a quantum-espresso or Abinit calculation. It can also perform ground state energetics analysis via a Many-Body approach.
JÜLICH
Germany
FLEUR