14 papers
Continuity estimates for Riesz potentials on polygonal boundaries
Xavier Claeys, Muhammad Hassan, Benjamin Stamm
Riesz potentials are well known objects of study in the theory of singular integrals that have been the subject of recent, increased interest from the numerical analysis community…
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…
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…
A Linear Scaling in Accuracy Numerical Method for Computing the Electrostatic Forces in the -Body Dielectric Spheres Problem
Muhammad Hassan, Benjamin Stamm
This article deals with the efficient and accurate computation of the electrostatic forces between charged, spherical dielectric particles undergoing mutual polarisation. We use th…