415 citations · 1.6k across the 38 of their papers we have counts for
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Quantum simulation of molecules in solution
Davide Castaldo, Soran Jahangiri, Alain Delgado +1
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemist…
Quantum computing for classical problems: Variational Quantum Eigensolver for activated processes
Pierpaolo Pravatto, Davide Castaldo, Federico Gallina +3
The theory of stochastic processes impacts both physical and social sciences. At the molecular scale, stochastic dynamics is ubiquitous because of thermal fluctuations. The Fokker-…
Strong coupling between localized surface plasmons and molecules by coupled cluster theory
Jacopo Fregoni, Tor S. Haugland, Silvio Pipolo +3
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong int…
LayerPCM: An implicit scheme for dielectric screening from layered substrates
Jannis Krumland, Gabriel Gil, Stefano Corni +1
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…