Computational tasks

Single point energy calculation

  • Crystals, liquids, gases
  • Finite systems: atomic clusters, biomolecules, bio-nano systems, ...

Molecular structure optimization

  • Metallic, organic, inorganic and biological nanomaterials
  • Atomic clusters and nanoparticles
  • Biomolecular and bio-nano systems
  • Crystalline superlattices and functional nanoparticles

Classical molecular dynamics simulation (Newtonian, Langevin, Euler)

  • Nanoscale phase and structural transitions
  • Physical and chemical phenomena with solids, liquids and gases
  • Thermo-mechanical properties: elastic and plastic deformations, nanoindentation, dislocations
  • Collisional processes involving clusters, nanoparticles and biomolecules

Relativistic molecular dynamics simulation

  • Biomedical applications driven by nanoprocesses and technologies
  • Advanced radiotherapies
  • Crystalline undulator-based novel light sources
  • Photon emission by charged particles

Random walk dynamics of atoms, molecules, clusters, particles

  • Deposition, diffusion and surface pattern formation, morphological transitions
  • Deposition technologies: spattering, CVD, PVD, FEBID, etc.
  • Material interfaces
  • Functional nanoparticles and surface coatings

Multiscale modeling

  • Simulation of chemical reactions in molecular systems
  • Collision induced fragmentation for molecular structures
  • Irradiation driven molecular dynamics
  • Simulations and analysis of ion beam induced transformations of molecular media