27 citations · 27 across the 2 of their papers we have counts for
7 papers
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…
An adaptive planewave method for electronic structure calculations
Beilei Liu, Huajie Chen, Geneviève Dusson +2
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error…
Atomic Permutationally Invariant Polynomials for Fitting Molecular Force Fields
Alice Allen, Gábor Csányi, Geneviève Dusson +1
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of dat…
Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters
Eric Cancès, Geneviève Dusson, Yvon Maday +2
This paper presents a posteriori error estimates for conforming numerical approximations of eigenvalue clusters of second-order self-adjoint elliptic linear operators with compact…
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
E. Polack, A. Mikhalev, Geneviève Dusson +2
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulatio…