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 MatterStatistical 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. 

DEMOCRITOS is a member of CECAM (Centre européen de calcul atomique et moléculaire) and coordinates together with SISSA the italian SIDE-CECAM node.
Nanostructured
Materials

 
* 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

Marie Curie ITN H2O-SPLIT
Water splitting catalysts for artificial photosynthesis
2009-2013


MIUR PRIN 
Controlling the structure and function of metallorganic nano structures on metal surfaces
2010-2013

Sincrotrone Trieste
2007-2013


FP7-PEOPLE-COST
CM1104 Action
Reducible-oxide chemistry, structure and function
2013-2015

Strongly Correlated Systems


* 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
Superbad
2009-2013



EU-FP7 FET Proactive
2013-2017



MIUR PRIN
Collective quantum phenomena: From strongly correlated systems to quantum simulators
2012-2015 

CNR
Accordo CNR/MTA Italia Ungeria
Biological
Systems


* Molecular Mechanism of Biomolecules, enzymatic catalysis and transport across membranes

*Drug/Protein/nucleic acids  interactions

HPC computing and scientific software


* HPC infrastructures and software tools for computational science

* HPC knowledge transfer towards industry

* The Quantum ESPRESSO project 
P. Giannozzi, L. Martin-Samos, et al.







EU-FP7 NFFA