358 citations · 2.5k across the 53 of their papers we have counts for
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Locality and Computational Reliability of Linear Response Calculations for Molecular Systems
Marco D'Alessandro, Luigi Genovese
By performing a critical analysis of the fundamental equations of linear-response (LR) formalism in molecules, we explore the interplay between locality of the response density ope…
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…
A Customized 3D GPU Poisson Solver for Free Boundary Conditions
Nazim Dugan, Luigi Genovese, Stefan Goedecker
A 3-dimensional GPU Poisson solver is developed for all possible combinations of free and periodic boundary conditions (BCs) along the three directions. It is benchmarked for vario…
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
S. Alireza Ghasemi, Maximilian Amsler, Richard G. Hennig +7
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo re…