ThEory and Advanced Modelling - TEAM


Paola Alippi  -

Emmanuele Cappelluti -

Anna Rita Casavola   -

Marco D'Alessandro  -

Dario De Fazio  -

Francesco Filippone  -

Conor Hogan  -

Andrea Marini  -

Giuseppe Mattioli  -

Davide Sangalli -

Donatella Schiumarini  -

Alessandro Triolo  -


Research Activity

Simulations, Materials, Theory and:Yambo
these four areas well represent the numerous theoretical / computational activities of the Theory and Simulation laboratory. These activities cover a wide spectrum of dynamics simulations and characterization of various types of phenomena and materials. The various expertises of the laboratory components range from the use of advanced theories to the development of advanced numerical simulation codes. This variety allows the laboratory to study and predict the equilibrium and / or excited state properties of a system both in a steady-state and out of equilibrium state. The laboratory's activities are thus on the border of the most advanced applications and theories as demonstrated by both the existing collaborations and the numerous publications. The laboratory is also in constant contact with external collaborators and experimental groups, to which it offers calculation and simulation services, also with the support of European user infrastructures. Among these services, the Yambo project, which is today a scientific code known worldwide, entirely developed by the institute, with a decennial history of schools and development, should be mentioned.

Simulation and analysis

This activity of the Simulation & theory laboratory involves numerous researchers, interested in theoretical studies as valid support in the analysis and understanding of experimental results. Theoretical studies can be applied to photoemission spectroscopy, core spectroscopy (reproducing XPS spectra), to RAMAN, IR, TR-ARPES spectroscopy and to surface spectroscopies (reproducing optical and electronic properties of materials). The use of different calculation methods allows obtaining useful and comparable information with experimental results: the ability to relate theoretical calculations with experiments is the common element within the laboratory activity. The research products highlight the most varied applications and the laboratory's ability to fit into ever-changing areas.

Relevant Pubblications




The ISM Theory and Simulation Laboratory has acquired specific expertise in several fields of technological interest and materials-driven research. This involves application of the technical skills and know-how described in Simulation and Analysis to systems of interest to the Institute or to our many collaboration partners, or simply by facing new challenges in material science. Topics range from crystalline, amorphous and defected materials through to soft matter, nanostructures and molecular systems. These include, but are not limited to, dilute magnetic semiconductors; hydrogen-doped crystals; surfaces, organic and inorganic interfaces, 2D and layered materials; amorphous (hydr)oxides; photonic crystals of unidimensional isotropic/uniaxial lattices; and superconductors.

Relevant Pubblications



Novel/Advanced Phenomena and Theory

The research activity along this topic is devoted to explore and to model new phenomena in the frontiers of physics and chemistry. Examples of this line are: i) the modelling of structural and dynamic properties at atomistic level using simulations conducted on in-house hardware, based on Classical Molecular Dynamics and X-ray/Neutron scattering driven Reverse Monte Carlo; ii) the modelling of generation of hot-phonons by ultrafast pump-probe experiments in complex materials; iii) the study of quantum reactivity in ultra-cold conditions using non-adiabatic wave packet dynamics and hyperspherical ab-initio dynamical methods.

Relevant Pubblications




Yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response. Quantities quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Recent developments range from the inclusion of important but often neglected physical effects such as electron–phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Yambo is coded with an efficient parallel structure that makes it possible to exploit modern high performance computing architectures and GPU cards. Finally it is possible to automate workflows by interfacing with the yambopy and AiiDA software tools.

Relevant Pubblications




  • Gromacs-dedicated workstation with two 8C (Xeon E5-2630 v3) and four GTX980 GPUs.
  • EPSR (RMC)-dedicated workstation with 12C.
  • 9-nodes HCP cluster (Dual Xeon E5-2683 v2):  InfiniBand connected, 256C.
  • 48C Xeon Quantum Chemistry dedicated server
  • 4 Xeon based standalone servers
  • Distributed file system resources


  • Structural & Electronic Surface Dynamics group, Berlin (Germany), time-resolved ARPES.  
    Universita’ di Roma Tor Vergata, Prof. G. Stefanucci e E. Perfetto.
    Femtosecond laser laboratory (STRATUS), Politecnico di Milano, Prof. G. Cerullo. Time resolved absorption.
  • Universita' della Tuscia (Viterbo) nell'ambito delle simulazioni di dinamica molecolare di biomolecole complesse in interazione con solventi e substrati. Collaboratore : Stefano Borocci 
  • Universita' Sapienza, nell'ambito dello studio delle dinamiche di interazione tra ioni radicali e molecole nelle alte atmosfere.
    Collaboratori : Antonella Cartoni     
  • Universita’ degli studi di Perugia, reattivita’ quantistica ipersferica di reazioni chimiche elementari.
    Collaboratori: Vincenzo Aquilanti e Simonetta Cavalli
  • Universidad de los Pais Vascos, proprieta’ dei Poli di Regge e effetti di risonanza sulla reattivita’ chimica.
    Collaboratori: Dmitri Sokolovski
  • Universidad Autonoma de Madrid: Superfici di Energia Potenziale fondamentali, eccitate  e loro interazioni.
    Collaboratori: Alfredo Aguado
  • Istituto dei Processi Chimico Fisici, CNR Pisa, dinamica non adiabatica con metodi dipendenti dal tempo
    Collaboratori: Carlo Petrongolo
  • ISAS-Berlin; TU-Berlin; Univ. Munster (Germania): assorbimento di carbeni su semiconduttori
    Collaboratori: Norbert Esser, Mario Dahne, Frank Glorius
  • Univ. Giessen; Univ. Paderborn (Germania): Proprieta’ elettroniche ed ottiche di superfici nanostrutturati di Si-Au
    Collaboratori: Simone Sanna, Wolf Gero Schmidt
  • Universita’ di Milano-Bicocca: assorbimento di porfirine su superfici
    Collaborators: Marcello Campione, Adele Sassella
  • Paris Institute of Nanoscience (INSP); Aix Marseille Université: Silicene
    Collaborators: Geoffroy Prevot, Yves Borensztein, Laurence Masson

Yambo development

  • CNR-NANO Institute, Modena (Italia)
  • Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University Belfast
  • International Iberian Nanotechnology Laboratory: Braga (Portugal)
  • CNRS / CINaM  Aix-Marseille Université.
  • Cineca, HPC department
  • Theory and Simulation of Materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne


TEAM Projects

  • Ab-initio Many-Body Methods and Simulations with the Yambo Code - An ICTP school for PhD and Researchers +

    Ab-initio Many-Body Methods and Simulations with the Yambo Code - An ICTP school for PhD and Researchers The Computational School on Ab-initio Many-Body Methods and Simulations with the Yambo Code will introduce many-body perturbation theory (MBPT) approaches Read More
  • Selective Effects of the Host Matrix in Hydrogenated InGaAsN Alloys: Toward an Integrated Matrix/Defect Engineering Paradigm +

    Selective Effects of the Host Matrix in Hydrogenated InGaAsN Alloys: Toward an Integrated Matrix/Defect Engineering Paradigm Article published on Advanced Functional Material. In dilute nitride InyGa1−yAs1−xNx alloys, a spatially controlled tuning of the energy gap can Read More
  • BOOSTER - Boosting sustainability in plastic electronics: the key role of functional surfactants as reaction medium and dispersing agents +

    Development of new, highly sustainable strategies for the synthesis of organic materials for electronic and opto-electronic devices. Read More
  • EFOR II - Energy from renewable sources +

    The project aimed to understand, through the construction of ES systems with different configurations, if and under which conditions the Read More
  • EFOR I - Energy from Renewable Sources +

    The project aimed to understand, through the construction of ES systems with different configurations, if and under which conditions the Read More
  • POLYPHEMO - POLymer based hYbrid nanomaterials for PHotovoltaics: improving Efficiency by theoretical Modeling +

    Development of a multiscale theoretical method for the investigation of semiconductor/molecule/polymer interfaces playing a key role in bulk-heterojunction solar cells. Read More
  • EOS - Organic Electronics for Innovative Research Instrumentation +

    Development of new organic materials for the realization of electronic devices and integrated circuits for scientific applications. Read More
  • MultiscaleChemBio +

    Development of a multiscale theoretical method for the investigation of photosynthetic natural and artificial systems. Read More
  • BIOX - Predicting and controlling the fate of bio-molecules driven by extreme-ultraviolet radiation +

    The target of the project is the investigation, with extreme temporal resolution, of the molecular processes initiated by the interaction Read More
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