54 citations · 160 across the 20 of their papers we have counts for
5 papers · 1 filter
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…
Practical error bounds for properties in plane-wave electronic structure calculations
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, an…
Polynomial Approximation of Symmetric Functions
Markus Bachmayr, Geneviève Dusson, Christoph Ortner +1
We study the polynomial approximation of symmetric multivariate functions and of multi-set functions. Specifically, we consider , where ,…
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
Etienne Polack, Geneviève Dusson, Benjamin Stamm +1
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sh…
The Feshbach-Schur map and perturbation theory
Geneviève Dusson, Israel Sigal, Benjamin Stamm
This paper deals with perturbation theory for discrete spectra of linear operators. To simplify exposition we consider here self-adjoint operators. This theory is based on the Fesh…