Summary of research

Dielectric and ferroelectric properties of materials

S. Falletta, A. Cepellotti, C. W. Tan, A. Johansson, A. Musaelian, C. J. Owen, B. Kozinsky, Unified Differentiable Learning of the Electric Enthalpy and Dielectric Properties with Exact Physical Constraints, arXiv:2403.17207 (2024).

Polarons at the semilocal level of theory

S. Falletta, A. Pasquarello, Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states, J. Appl. Phys. 135, 131101 (2024).
S. Falletta, A. Pasquarello, Hubbard U through polaronic defect states, npj Comput. Mater. 8(1), 263 (2022).
S. Falletta, A. Pasquarello, Many-Body Self-Interaction and Polarons, Phys. Rev. Lett. 129, 126401 (2022).
S. Falletta, A. Pasquarello, Polarons free from many-body self-interaction in density functional theory, Phys. Rev. B, 106, 125119 (2022).
S. Falletta, J. Wiktor, A. Pasquarello, Finite-size corrections of defect energy levels involving ionic polarization, Phys. Rev. B, 102(4), 041115 (2022).

Band gap prediction

J. Yang, S. Falletta, A. Pasquarello, One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band gap predictions, J. Phys. Chem. Lett. 13(13), 3066-3071 (2022).
J. Yang, S. Falletta, A. Pasquarello, Range-separated hybrid functionals for accurate band gap prediction, npj Comput. Mater. 9(1), 108 (2023).
K. Bystrom, S. Falletta, B. Kozinsky, Addressing the Band Gap Problem with a Machine-Learned Exchange Functional, arXiv:2403.17002v2 (2024).

Catalytic properties of materials

S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. Stylianou, A. Pasquarello, Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, J. Mater. Chem. A, 8 (39), 20493-20502 (2020).