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