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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Instruments datasheets
CNR-IOM @TS
Italy
Quantum ESPRESSO
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.
UMIL
Italy
Quantum ESPRESSO
Structural optimizations and electronic properties of bulk systems, surfaces, interfaces, 2D materials, nanoparticles, and molecules. Scanning tunneling microscopy and spectroscopy. Core-level spectra (XPS and NEXAFS). Examples of application: interfaces between 2D materials and surfaces, adsorbed organic molecules.
UMIL
Italy
SIESTA
Structural optimization and energy stability of surfaces, interfaces, 3D and 2D materials, also with large periodicity (up to thousands of atoms) due to reconstructions, Moiré patterns, matching of crystal structures. Elastic lifetime of electronic states in extended systems (open boundary conditions). STM and STS simulations. Examples of application: defects in 2D and 3D crystals, organic-inorganic hybrid interfaces, heterostructures.
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Also consider
Theory & Simulation
AMM Atoms and molecules in motion
This technique offers the possibility of performing molecular dynamics at finite temperature via DFT calculations as well as empirical potentials, modeling temperature activated processes (NEB and metadynamics), simulating complex environments via QM/MM and implicit solvation models.
Electronic & Chemical & Magnetic Characterization
XPS X-ray Photoelectron Spectroscopy
XPS is a surface spectroscopic technique for quantitative measurements of the elemental composition or stoichiometry and the chemical state of the present elements, like their oxidation state and chemical bonds. XPS is highly surface sensitive, giving chemical and binding energy information from the a narrow region close to the surface.
Theory & Simulation
TP Transport properties
This technique offers the possibility of modeling electronic quantum charge transport (Green’s function Landauer formalism), spin-dependent conductivities for spintronics applications, as well as thermal transport (Seebeck coefficients, semiclassical Boltzmann transport equation, ...).
Electronic & Chemical & Magnetic Characterization
XMCD/XMLD X-ray Magnetic Circular/Linear Dichroism
When X-ray absorption is measured with circularly/linearly polarized x-rays, spin and angular momenta can be determined in ferromagnetic/antiferromagnetic systems, respectively. Dichroic effects arise by the difference between spectra measured with different helicity/polarization orientation of the X-ray photons.
Structural & Morphology Characterization
SEM Scanning Electron Microscopy
In SEM a beam is scanned over a sample surface while a signal from secondary or back-scattered electrons is recorded. SEM is used to image an area of the sample with nanometric resolution, and also to measure its composition, crystallographic phase distribution and local texture.
