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Institut des Sciences Moléculaires d'Orsay

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Accueil > Séminaires > Année 2021 > Séminaire de Michele Pavanello (9 mars)

Séminaire de Michele Pavanello (9 mars)

Department of Chemistry and Department of Physics, Rutgers University-Newark

par Martrenchard-Barra Séverine - 23 novembre 2020 (modifié le 26 février 2021)


Le séminaire sera diffusé en visioconférence. Les personnes extérieures au laboratoire qui souhaitent y assister sont invitées à envoyer un mail à l’adresse

seminaires.ismo@universite-paris-saclay.fr

Elles recevront le lien pour se connecter en retour.

Towards ab-initio device-level electronic structure models with Density Functional Theory

Density functional theory has been the champion of electronic structure of molecules and materials in the past 40 years. Despite such a success story, issues linger. Among them, the cubic computational scaling with increasing system size and the need to compute a large number of bands when metals and semiconductors are considered. These issues are cutting short DFT’s applicability to materials science and engineering. In my talk, I will show how density embedding [1] coupled with orbital-free DFT [2,3] can radically change this outlook. Finite size effects become inessential when metals and nanoparticles are treated at the orbital-free DFT level [4] and molecules and low-dimensionality periodic materials are treated at the Kohn-Sham DFT level. The talk concludes with a brief venture in the nonequilibrium state of materials [5] discussing opportunities for multiscale ab-initio models and how those can be translated into force fields of broad applicability.

References

[1] W. Mi and M. Pavanello, J. Phys. Chem. Lett., 11, 272 (2020)

[2] W. Mi and M. Pavanello, Phys. Rev. B, 100, 041105 (2019)

[3] W. Mi, A. Genova, and M. Pavanello, J. Chem. Phys., 148, 184107 (2018)

[4] X. Shao, K. Jiang, W. Mi, A. Genova and M. Pavanello, WIREs : Comp. Mol. Sci., 11, e1482 (2020)

[5] A. Umerbekova and M. Pavanello, Int. J. Quantum Chem., (2020)

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