My field of expertise is Atomistic Simulations and Computational methods in Structural and Electronic properties and my research activity is focused on materials analysis and design by the use of atomistic simulations, computational methods in electron microscopy and elasticity theory (isotropic and anisotropic).

I have investigated extended defects (dislocations and structural defects), surfaces, interfaces and nanostructures (nanoparticles, quantum dots and wires) at the atomic scale focusing mainly on their structural and electronic properties, energetic stability, growth kinetics, kinetic processes, transport properties and phenomena.

My skills include:

  • Molecular dynamics (MD), Monte Carlo (MC)
  • ab initio, Quantum Mechanical simulations, Density Functional Theory (DFT)
  • Interatomic Potentials (parametrisation, modification)
  • Computational analysis of data (Artificial intelligence (AI), Machine learning (ML), Deep learning, etc.)
  • Machine Learning force fields
  • Quantitative HRTEM-STEM-HAADF characterization through the use of Geometric Phase Analysis (GPA), Projection Method (PM), Peak Finding and Pattern Registration (PF and PR) for strain field investigation and chemical content identification of heterostructures and nanostructures
  • Electron Energy Loss Spectroscopy (EELS) analysis and simulations

Finally, I have developed several software packages and utilities for quantitative HRTEM-STEM-HAADF characterization (GPA, PM, PF and PR), image simulations, atomistic modeling and elasticity theory which are extensively used.

  • Scientific software packages: AimPRO, VASP, Wien2K, Abinit, Quantum Espresso, SFHIngX, LAMMPS, USPEX
  • Atomistic visualization codes: ATOMS, J-ICE, VESTA, Avogadro, p4vasp, OVITO
  • Image simulation and image processing: JEMS, Digital Micrograph, Image-Pro Plus, ImageJ
  • Programming languages: C/C++, Fortran, MATLAB, Mathematica