119 citations · 791 across the 52 of their papers we have counts for
6 papers · 1 filter
Compression of Wannier functions into Gaussian-type orbitals
Bakhta Athmane, Cancès Eric, Cazeaux Paul +2
We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very comp…
Discretization error cancellation in electronic structure calculation: a quantitative study
Eric Cancès, Geneviève Dusson
It is often claimed that error cancellation plays an essential role in quantum chemistry and first-principle simulation for condensed matter physics and materials science. Indeed,…
Robust determination of maximally-localized Wannier functions
Éric Cancès, Antoine Levitt, Gianluca Panati +1
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input su…
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
Ignacio Tejada, Laurent Brochard, Tony Lelievre +3
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to ada…
Some improvements of the ART method for finding transition pathways on potential energy surfaces
E. Cancès, F. Legoll, M. -C. Marinica +2
The Activation-Relaxation Technique nouveau (ARTn) is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy sur…
Nonlinear instability of density-independent orbital-free kinetic energy functionals
X. Blanc, E. Cances
We study in this article the mathematical properties of a class of orbital-free kinetic energy functionals. We prove that these models are linearly stable but nonlinearly unstable,…