Main research activities
Quantum many-body systems in and out of equilibrium
When the behavior of a many-body system can not be described in terms of single-particle properties, new physical phenomena can emerge. The most striking example is the Mott insulator, where the particles are localized because of the strong correlations. The Mott phenomenon is believed to be the driving force behind the phase diagram of high-temperature superconductors and many other materials.
Our activity ranges from the development of methods (Quantum Monte Carlo, Dynamical Mean-Field, Theory, Gutzwiller) to the investigation of a variety of systems spanning the most active research lines of modern solid state, from high-temperature superconductors to nanoscale devices including many other materials, heterostructures and model systems. An important part of our research is devoted to the non-equilibrium properties of these systems.
Examples of the active research lines are:
Non-equilibrium dynamics of correlated systems
A. Silva, M. Fabrizio, G. Santoro, M. Capone
- Simulation of strongly correlated systems by Quantum Monte-Carlo methods
- High-temperature superconductivity and strong correlations
M. Capone, M. Fabrizio, S. Sorella, E. Tosatti
- Mott Physics and topology from solids to heterostructures
M. Capone, M. Fabrizio, G. Santoro, E. Tosatti
- Friction and dissipation at nano and mesoscale
E. Tosatti, G. Santoro
Ab-initio Modeling of Molecules, Solids and Nanostructured Systems
Understanding the properties of realistic condensed-matter and molecular systems from their electronic structure has been a long-standing problem since the begininning of quantum mechanics. Our activity in Trieste has lead to several past and present innovations in this field, including (time-dependent) density-functional perturbation theory, variational quantum Monte Carlo based on the RVB paradigm, lattice regularized diffusion Monte Carlo (LRDMC) and reptation Monte Carlo.
We develop new methods to study the electronic structure of matter, implement them in high-performance computer codes, and apply them to simulate the properties and processes occurring in nano structured materials and complex molecular systems. We use a variety of approaches, ranging from (time-dependent) density-functional theory, to many-body perturbation theory, and quantum Monte Carlo.
Active research lines include:
- Optical and excited-state properties of complex molecular systems
- Theory and simulation of thermal transport in liquid and amorphous systems
- Relativistic effects in materials
A. Dal Corso
- Validation of pseudopotentials for high throughput applications
A. Dal Corso
- Beyond DFT: RPA and WdWDF
S. de Gironcoli
- Theory and numerical simulation of NMR chemical shifts in solids and molecules
S. de Gironcoli
- Electronic simulation of realistic systems by advanced many-body techniques
M. Capone, S. Sorella
- Software engineering and the Quantum ESPRESSO project
S. Baroni, A. Dal Corso, S. de Gironcoli