We use computer modeling to provide fundamental atomic-scale insights at the frontiers of nano science, condensed-matter physics, biochemistry, and materials science
Our simulations aim to characterize, engineer and discover materials for innovative applications in nano technologies, renewable energies, electronics, optics, superconductivity, catalysis, biological systems and drug design.
These research activities are underpinned by the development of new theories and numerical methods, by their efficient implementation into scientific software as well as by optimized solutions for high-performance parallel computing.
The success of DEMOCRITOS builds on a longstanding history of joint research projects and training activities with the SISSA Condensed Matter, Statistical Physics, and Statistical and Biological Physics groups and with the associated members from the Universities of Trieste, Udine, Padova, Nova Gorica, and from the International Center for Theoretical Physics (ICTP).
Collaborations with the local experimental partners, the Elettra synchrotron facility and the CNR-IOM TASC Laboratory, are fostered by a dedicated theory@Elettra group located in the AREA science park.
* Density functional theory, molecular dynamics, and interatomic potentials
* Physics and chemical reactivity of surfaces & nano structures
* Artificial photosynthesis, fuel cells and gas conversion technologies
* Interface dynamics, friction and adhesion at the nano- and meso-scale
* Ferroelectrics, multiferroics and functional oxides
* Organic and metal-organic molecular assemblies at surfaces
* Computational spectroscopy
Water splitting catalysts for artificial photosynthesis
Controlling the structure and function of metallorganic nano structures on metal surfaces
Reducible-oxide chemistry, structure and function
* Quantum Monte Carlo methods and simulations
* Quantum magnetism & spin liquids
* Dynamical mean-field theory in and out of equilibrium
* High-temperature superconductivity
* Solid-state and ultracold quantum devices
* Quantum simulations with ultracold systems
ERC Starting Grant
Collective quantum phenomena: From strongly correlated systems to quantum simulators
Accordo CNR/MTA Italia Ungeria
* Molecular Mechanism of Biomolecules, enzymatic catalysis and transport across membranes
*Drug/Protein/nucleic acids interactions
* HPC infrastructures and software tools for computational science
* HPC knowledge transfer towards industry
* The Quantum ESPRESSO project
P. Giannozzi, L. Martin-Samos, et al.