Simone Di Cataldo "Ab initio material design: a Swiss army knife for structure prediction" Dip. di Fisica [chiamata]
Il giorno 11 ottobre alle ore 12.00 tramite collegamento zoom
https://uniroma1.zoom.us/j/87018305420?pwd=OU9pZzViQ2ozSDd0UEJVQ2s4MzE5UT09
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
Abstract:
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)
