118 citations · 284 across the 26 of their papers we have counts for
9 papers · 1 filter
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
Tommaso Nottoli, Ivan Giannì, Antoine Levitt +1
We present two open-source implementations of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) algorithm to find a few eigenvalues and eigenvectors of large, po…
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…
A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This paper is concerned with the numerical analysis of linear and nonlinear Schr{ö}dinger equations with analytic potentials. While the regularity of the potential (and the source…
Efficient extraction of resonant states in systems with defects
Ivan Duchemin, Luigi Genovese, Eloïse Letournel +2
We introduce a new numerical method to compute resonances induced by localized defects in crystals. This method solves an integral equation in the defect region to compute analytic…
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…
Convergence analysis of direct minimization and self-consistent iterations
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed…
Numerical quadrature in the Brillouin zone for periodic Schrodinger operators
Eric Cances, Virginie Ehrlacher, David Gontier +2
As a consequence of Bloch's theorem, the numerical computation of the fermionic ground state density matrices and energies of periodic Schrodinger operators involves integrals over…
Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by the preconditioned nonlinear conjugate gradient method
Xavier Antoine, Antoine Levitt, Qinglin Tang
We propose a preconditioned nonlinear conjugate gradient method coupled with a spectral spatial dis-cretization scheme for computing the ground states (GS) of rotating Bose-Einstei…
Convergence and Cycling in Walker-type Saddle Search Algorithms
Antoine Levitt, Christoph Ortner
Algorithms for computing local minima of smooth objective functions enjoy a mature theory as well as robust and efficient implementations. By comparison, the theory and practice of…