Simone Di Cataldo "Ab initio material design: a Swiss army knife for structure prediction" Dip. di Fisica [chiamata]

Mercoledì, 11 Ottobre, 2023 - 12:00

Il giorno 11 ottobre alle ore 12.00 tramite collegamento zoom


Si terrà il seminario del Dr. Simone Di Cataldo vincitore procedura selettiva RTDA 2023RTDAPNRR027 FIS03 02B2


Ab initio material design: a Swiss army knife for structure prediction


Ab initio materials design is the process by which new materials are found, characterized, and suggested for experimental synthesis, with the goal of optimizing a certain physical property. Thanks to the theoretical developments of the last twenty years and to the continuous growth of computing power, this process has now become a staple of materials research [1]. While the starting point is usually Density Functional Theory, it doesn't provide a universal solution due to the wide range of physical effects present in various materials. In this sense, a swiss army knife of techniques is required to be able to deal with any material. In this talk I will present a series of studies I performed over the years on a variety of materials: high-temperature hydride superconductors [2], hydrogen hydrate clathrates [3], as well as strongly-correlated, unconventional nickelate superconductors [4], whose study required a wide array of techniques, from Density Functional Perturbation Theory, to molecular dynamics, to dynamical mean field theory and beyond. 


[1] A. Oganov et al., Nature Reviews Materials volume 4, pages 331–348 (2019)

[2] S. Di Cataldo et al., Phys. Rev. B 104, L020511 (2021)

[3] U. Ranieri, S. Di Cataldo et al., accepted in PNAS 

[4] M. Kitatani et al., npj Quantum Materials 5:59 (2020)

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