2024
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).
K. Bystrom, S. Falletta, B. Kozinsky, Addressing the Band Gap Problem with a Machine-Learned Exchange Functional, arXiv:2403.17002v2 (2024).
S. Falletta*, A. Pasquarello, Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states, J. Appl. Phys. 135, 131101 (2024).
2023
S. Falletta*, A. Pasquarello, Polaron hopping through piecewise-linear functionals, Phys. Rev. B 107, 205125 (2023).
B. Dou, S. Falletta, J. Neugebauer, C. Freysoldt, X. Zhang, S. Wei, Chemical trend of nonradiative recombination in Cu(In,Ga)Se2 alloys, Phys. Rev. Appl. 19, 054054 (2023).
J. Yang, S. Falletta, A. Pasquarello, Range-separated hybrid functionals for accurate band gap prediction, npj Comput. Mater. 9(1), 108 (2023).
2022
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).
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).
2020
S. Falletta*, J. Wiktor, A. Pasquarello, Finite-size corrections of defect energy levels involving ionic polarization, Phys. Rev. B, 102(4), 041115 (2022).
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).
N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, J. Wiktor, Small electron polarons in CsPbBr3: competition between electron localization and delocalization, Chem. Mater. 32 (19), 8393-8400 (2020).