17 citations · 121 across the 30 of their papers we have counts for
36 papers
A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
Federica Pes, Ètienne Polack, Patrizia Mazzeo +3
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Bo…
Embedded corrector problems for homogenization in linear elasticity
Virginie Ehrlacher, Frederic Legoll, Benjamin Stamm +1
In this article, we extend the study of embedded corrector problems, that we have previously introduced in the context of the homogenization of scalar diffusive equations, to the c…
A multipoint perturbation formula for eigenvalue problems
Geneviève Dusson, Louis Garrigue, Benjamin Stamm
Standard perturbation theory of eigenvalue problems consists of obtaining approximations of eigenmodes in the neighborhood of an operator where the corresponding eigenmode is known…
Reduced basis surrogates for quantum spin systems based on tensor networks
Paul Brehmer, Michael F. Herbst, Stefan Wessel +2
Within the reduced basis methods approach, an effective low-dimensional subspace of a quantum many-body Hilbert space is constructed in order to investigate, e.g., the ground-state…
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…
Linear scaling computation of forces for the domain-decomposition linear Poisson--Boltzmann method
Abhinav Jha, Michele Nottoli, Aleksandr Mikhalev +2
The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we…
Surrogate models for quantum spin systems based on reduced order modeling
Michael F. Herbst, Stefan Wessel, Matteo Rizzi +1
We present a methodology to investigate phase-diagrams of quantum models based on the principle of the reduced basis method (RBM). The RBM is built from a few ground-state snapshot…
A Quasi-Optimal Factorization Preconditioner for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains
Benjamin Stamm, Lambert Theisen
This paper provides a provably quasi-optimal preconditioning strategy of the linear Schrödinger eigenvalue problem with periodic potentials for a possibly non-uniform spatial expan…
Multi-center decomposition of molecular densities: a mathematical perspective
Robert Benda, Eric Cancès, Virginie Ehrlacher +1
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus…
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…
Subdiffusive-Brownian crossover in membrane proteins: a Generalized Langevin Equation-based approach
Loris Di Cairano, Benjamin Stamm, Vania Calandrini
In this paper, we propose a Generalized Langevin Equation (GLE)-based model to describe the lateral diffusion of a protein in a lipid bilayer. The memory kernel is represented in t…
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…
Analysis of the Schwarz domain decomposition method for the conductor-like screening continuum model
Arnold Reusken, Benjamin Stamm
We study the Schwarz overlapping domain decomposition method applied to the Poisson problem on a special family of domains, which by construction consist of a union of a large numb…
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…
On the Scalability of the Parallel Schwarz Method in One-Dimension
Gabriele Ciaramella, Muhammad Hassan, Benjamin Stamm
In contrast with classical Schwarz theory, recent results in computational chemistry have shown that for special domain geometries, the one-level parallel Schwarz method can be sca…
An Integral Equation Formulation of the -body Dielectric Spheres Problem. Part II: Complexity Analysis
Bérenger Bramas, Muhammad Hassan, Benjamin Stamm
This article is the second in a series of two papers concerning the mathematical study of a boundary integral equation of the second kind that describes the interaction of diel…
A Discontinuous Galerkin method for Shock Capturing using a mixed high-order and sub-grid low-order approximation space
Per-Olof Persson, Benjamin Stamm
This article considers a new discretization scheme for conservation laws. The discretization setting is based on a discontinuous Galerkin scheme in combination with an approximatio…
Gradient Flow Finite Element Discretizations with Energy-Based Adaptivity for the Gross-Pitaevskii Equation
Pascal Heid, Benjamin Stamm, Thomas P. Wihler
We present an effective adaptive procedure for the numerical approximation of the steady-state Gross-Pitaevskii equation. Our approach is solely based on energy minimization, and c…
On the Scalability of the Schwarz Method
Gabriele Ciaramella, Muhammad Hassan, Benjamin Stamm
In this article, we analyse the convergence behaviour and scalability properties of the one-level Parallel Schwarz method (PSM) for domain decomposition problems in which the bound…
Boundary integral equations for isotropic linear elasticity
Benjamin Stamm, Shuyang Xiang
This articles first investigates boundary integral operators for the three-dimensional isotropic linear elasticity of a biphasic model with piecewise constant Lamé coefficients in…