54 citations · 160 across the 20 of their papers we have counts for
5 papers · 1 filter
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…
Analysis of the Feshbach-Schur method for the Fourier Spectral discretizations of Schr{ö}dinger operators
Geneviève Dusson, Israel Sigal, Benjamin Stamm
In this article, we propose a new numerical method and its analysis to solve eigenvalue problems for self-adjoint Schr{ö}dinger operators, by combining the Feshbach-Schur perturbat…
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…