Arrigo Calzolari

Short Bio

Arrigo Calzolari received his PhD in Physics at the University of Modena and Reggio Emilia in 2003. He is senior researcher at Institute of Nanoscience (CNR-NANO) in Modena since 2010, and Adjunct Professor at Mechanical Engineering and Material Science Dept., Duke University, NC USA (2023-present). AC is faculty member of the PhD school in Physics and Nanoscience at University of Modena and Reggio Emilia (since 2018), member of scientific panel of PRACE-ICEI EU initiative (since 2020), member of the European Materials Modelling Council- EMMC ASBL (since 2021), and member of the AFLOW consortium for Materials Genomics (since 2015). Previously, he operated as researcher at CNR-IOM Institute (Trieste, IT, 2009-2010), as external collaborator at SISSA (Trieste IT, 2013-2015), and adjunct research professor at Physics Dept., University of North Texas (Denton TX, USA 2012-2014). Calzolari coordinates the research group “ab initio materials simulations for optoelectronics and energy - AMUSE'', which operates in the field of condensed-matter and solid-state physics, performing atomistic simulations at the classical and quantum mechanical level.

Research Interests

My research activity is focused on computational material science, mostly based on ab initio studies - within the Density Functional Theory (DFT) framework and beyond (TDDFT, DFPT) - of the structural, electronic, optical, vibrational, plasmonic and transport properties of materials, nanostructures, molecules, and interfaces, for energy production/conversion/storage, electronics, and nanotechnology applications. The research activity deals both with the application of state-of-the-art packages for (TD)DFT calculations to interesting physical systems, and with the development and the implementation of original methods for the evaluation of the electronic and transport properties in nanostructure (WanT PROJECT) and spectroscopies (AFLOWpy project).


Specific themes of research include: (i) alternative materials for plasmonics; (ii) amorphous and disordered systems for synaptic and power electronics; (iii) hybrid interfaces for organic electronics, catalysis and spintronics; (iv) soft-matter and low-dimensional systems for optoelectronics and energy; (v) development and implementation of numerical methods for materials analysis.


For further details and the complete list of publications visit

Selected Recent Projects

ICSC- National Centre for HPC, Big Data and Quantum Computing

Selected Publications

- S. Divilov, H. Eckert, D. Hicks, C. Oses, C. Toher, R. Friedrich, M. Esters, M. J. Mehl, A. C. Zettel, Y. Lederer, E. Zurek, J.-P. Maria, D. W. Brenner, X. Campilongo, S. Filipović, W. G. Fahrenholtz, C. J. Ryan, C. M. DeSalle, R. J. Crealese, D. E. Wolfe, A. Calzolari, and S. Curtarolo. "Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery", Nature 625, 66–73 (2024).