59 citations · 186 across the 22 of their papers we have counts for
5 papers · 1 filter
Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions
Linda Goletto, Tommaso Giovannini, Sarai D. Folkestad +1
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, suc…
Multilevel Density Functional Theory
Gioia Marrazzini, Tommaso Giovannini, Marco Scavino +3
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active an…
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
Tommaso Giovannini, Henrik Koch
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conj…
Graphene Plasmonics: a Novel Fully Atomistic Approach for Realistic Structures
Tommaso Giovannini, Luca Bonatti, Marco Polini +1
We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical…
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre +14
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground…