no code implementations • 12 Mar 2021 • Jannis Krumland, Gabriel Gil, Stefano Corni, Caterina Cocchi
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and multilayered dielectric substrates on which they are physisorbed.
Materials Science Chemical Physics
no code implementations • 1 Jul 2020 • Davide Castaldo, Marta Rosa, Stefano Corni
We develop an hybrid quantum-classical algorithm to solve an optimal population transfer problem for a molecule subject to a laser pulse.
Quantum Physics Chemical Physics Computational Physics
