Hybrid HF/DFT composite methods for large-scale solid state calculations with localized basis functions

Bartolomeo Civalleri

Dipartimento di Chimica, Università di Torino, via P. Giuria 7, 10125 Torino
bartolomeo.civalleri@unito.it

Localised basis functions, such as atomic orbitals, provide a natural and physically motivated description of the atomic-like features of solids. This oFers several advantages related to the locality of the basis functions and the compactness of the basis set. Furthermore, they enable eFicient calculations using state-of-the-art hybrid HF/DFT functionals. This webinar will highlight how taking advantage of localised atomic orbitals as implemented in the CRYSTAL code [1] allows to setup hybrid HF/DFT composite methods [2] to be used for l
arge-scale calculations. Applications to the modelling of cryominerals and metal-organic frameworks (MOFs), along with high-throughput screening of MOFs for machine learning- derived properties [3], will then be presented.

[1] A. Erba, J. Desmarais, S. Casassa, B. Civalleri, et al. J. Chem. Theory Comput. 19 (2023) 6891−6932
[2] L. Doná, J.G. Brandenburg, B. Civalleri, J. Chem. Phys. 151 (2019) 121101; L. Donà, J.G. Brandenburg, I.J. Bush, B. Civalleri. Faraday Discussions 224 (2020) 292-308; L. Donà, J. G. Brandenburg, B: Civalleri. J. Chem. Phys. 156 (2022) 094706; M. Raimondo, L. Donà, B. Civalleri, JCTC (2025) submitted 

[3] H. Paja, M. Raimondo, L. Donà, B. Civalleri, in preparation