12 citations · 16 across the 6 of their papers we have counts for
7 papers
ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics
Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos +7
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-…
The need for accuracy and smoothness in numerical simulations
Carl Christian Kjelgaard Mikkelsen, Lorién López-Villellas
We consider the problem of estimating the error when solving a system of differential algebraic equations. Richardson extrapolation is a classical technique that can be used to jud…
How accurate does Newton have to be?
Carl Christian Kjelgaard Mikkelsen, Lorién López-Villellas, Pablo García-Risueño
We analyze the convergence of quasi-Newton methods in exact and finite precision arithmetic. In particular, we derive an upper bound for the stagnation level and we show that any s…
Well-conditioned eigenvalue problems that overflow
Carl Christian Kjelgaard Mikkelsen
In this note we present a parameterized class of lower triangular matrices. The components of the eigenvectors grow rapidly and will exceed the representational range of any finite…
Parallel Robust Computation of Generalized Eigenvectors of Matrix Pencils
Carl Christian Kjelgaard Mikkelsen, Mirko Myllykoski
In this paper we consider the problem of computing generalized eigenvectors of a matrix pencil in real Schur form. In exact arithmetic, this problem can be solved using substitutio…
Robust Task-Parallel Solution of the Triangular Sylvester Equation
Angelika Schwarz, Carl Christian Kjelgaard Mikkelsen
The Bartels-Stewart algorithm is a standard approach to solving the dense Sylvester equation. It reduces the problem to the solution of the triangular Sylvester equation. The trian…