Professor Marco Caricato Named October 2025 Sutton Family Research Impact Award Recipient
The Department of Chemistry congratulates Professor Marco Caricato on receiving the October 2025 Sutton Family Research Impact Award!
The Sutton Award is a monthly competition among chemistry faculty. Every month, the Chemistry Department Chair and Associate Chairs review the peer-reviewed papers published by chemistry faculty from the three previous months to select a winner. The recipient receives a $500 cash prize and is featured on the departmental website.
For a full list of winners, visit our Sutton Family Research Impact Award webpage.
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems
By Emmanuel Forson, Taylor Parsons, and Marco Caricato
J. Phys. Chem. A 2025, 129, 44, 10081–10090.
https://doi.org/10.1021/acs.jpca.5c04251
Performing accurate simulations of electronic response properties of materials is still an open challenge. Many aspects of these simulations need to be refined in order to reach the same level of reliability as in molecular calculations. In this work, we present an investigation of the role of basis set size on linear response (LR) calculations of electronic properties of extended systems using density functional theory with periodic boundary conditions (DFT-PBC) and Gaussian-type atomic orbital (GTO) bases. We report the results of electric dipole−electric dipole polarizability, optical rotation, and electronic excitation energies (computed as poles of the LR function) on a series of one-dimensional (1D) and three-dimensional (3D) periodic systems. The results on the test systems indicate that large basis sets, including diffuse functions, are necessary to reach quantitative agreement with experimental data and the complete basis set limit for LR properties even at DFT-PBC level.
