Summary of research

Dielectric and ferroelectric properties of materials

S. Falletta, A. Cepellotti, A. Johansson, C. W. Tan, M. L. Descoteaux, A. Musaelian, C. J. Owen, B. Kozinsky, Unified Differentiable Learning of Electric Response, Nat. Commun 16, 4031 (2025).

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). G. Palermo, S. Falletta, A. Pasquarello, Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals, Phys. Rev. B 110(23), 235205 (2024).

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, Training Machine-Learned Density Functionals on Band Gaps, J. Chem. Theory and Comput. 20 (17), 7516 (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).