22 citations · 30 across the 3 of their papers we have counts for
3 papers
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
Jessica A. Martinez B., Matteo De Santis, Michele Pavanello +2
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with…
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…