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Methods for computation- and data-driven materials discovery

Simulations are becoming an essential tool to boost both scientific and technological progress in the search and discovery of innovative materials. They can be conducted at the atomistic scale within the laws of quantum mechanics, without need for any empirical input parameter, which confers them highly predictive power. For this reason, they are able to streamline, speed up, support and even – in some cases – replace experiments and spectroscopies that explore the interactions between matter and different probes, paving the way to relevant progress in research and innovation, also in industrial contexts. Further, the combination of such atomistic, first-principles methods with multiscale and classical simulation techniques allows to face problems and properties of increasing complexity, up to the simulation of whole nano-devices and bio-systems.

The UNIMORE group has a long-standing experience in such state-of-the-art computational schemes, also in association with automated high-throughput screening and data analytics approaches. Currently, we are strongly engaged in the development and innovation of cutting-edge theoretical methods, algorithms and codes, also in line with the present, huge progress in supercomputing and data technologies, which is providing a formidable thrust to this field.

Images adapted from Langmuir 33, 11281 (2017) and Nature Communications 8, 1461 (2017).


People: Prof. M. Ferrario, Dr. M. Gibertini, Prof. E. Molinari; Prof. A. Ruini; Dr. A. Ferretti (CNR), Dr. D. Prezzi (CNR), Dr. D. Varsano (CNR), Dr. S. Pittalis (CNR), Dr. C.A. Rozzi (CNR)

[Ultimo aggiornamento: 03/02/2021 13:32:34]