358 citations · 2.5k across the 53 of their papers we have counts for
6 papers · 1 filter
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro, L. Genovese, O. Andreussi +2
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the pre…
Identification of Resonant States via the Generalized Virial Theorem
Luigi Genovese, Alessandro Cerioni, Maxime Morinière +1
The numerical extraction of resonant states of open quantum systems is usually a difficult problem. Regularization techniques, such as the mapping to complex coordinates or the add…
Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
Jing Li, Henrique Pereira Coutada Miranda, Yann-Michel Niquet +4
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calcula…
Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets
Laura E. Ratcliff, Luigi Genovese, Stephan Mohr +1
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is o…
Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations
Luigi Genovese, Thierry Deutsch
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and…
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E. Ratcliff, Luigi Genovese +4
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This…