658 citations · 1.3k across the 30 of their papers we have counts for
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Screening and antiscreening effects in endohedral nanotubes
Pier Luigi Silvestrelli, Matteo Tessarolo, Abdolvahab Seif +1
Recently we investigated from first principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated into diff…
Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
Pier Luigi Silvestrelli, Alberto Ambrosetti
A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is…
Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
Alberto Ambrosetti, Pier Luigi Silvestrelli
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including v…
van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
Pier Luigi Silvestrelli, Alberto Ambrosetti
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and d…
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti, Anthony M. Reilly, Robert A. DiStasio +1
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase…
Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A. DiStasio
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when appl…