CASUS Institute Seminar
Grassmann extrapolation for electronic structure calculation
CASUS Institute Seminar, Prof. Benjamin Stamm, Chair of Numerical Mathematics for High Performance Computing at the Department of Mathematics, University of Stuttgart, Germany
Abstract of the talk// In his talk, Benjamin introduces an extrapolation technique designed for generating accurate initial guesses of the density matrix based on previously known density matrices for ab-initio Molecular Dynamics simulations or Geometry Optimization. After detailing the methodology, he presents numerical results demonstrating the technique’s effectiveness in accuracy for those two applications. He also addresses the delicate issue of maintaining long-term energy conservation for ab-initio MD-simulations.
Benjamin joined the Faculty of Mathematics at the University of Stuttgart in August 2022. Before moving to Stuttgart, he worked at RWTH Aachen University and Sorbonne Université UPMC Paris 6, after conducting research at the University of California, Berkeley, and Brown University. He has an academic background with a Ph.D. and a master’s degree in mathematics from École Polytechnique Fédérale de Lausanne.
His research area focuses on numerical analysis, scientific computing, and simulations, in particular efficient discretizations and solvers for partial differential equations and eigenvalue problems, error certification and a posteriori error estimates, reduced basis method, and high-performance computing implementations. Benjamin develops scalable numerical methods and algorithms for complex problems in the natural sciences, with many of his research topics originating in computational chemistry and physics. The methods he develops are aimed at certifying the accuracy of computations and improving the efficiency of numerical methods. He also emphasizes the development of modular software that enable uniform implementation of these methods.
Benjamin Stamm will be talking live in Görlitz. However, as the event is organized in a hybrid format that includes a videoconferencing tool by Zoom Inc., people not present in Görlitz and interested in the topic have the chance to also join the talk. Please ask for the login details via contact@casus.science.
CASUS – Center for Advanced Systems Understanding, Conrad-Schiedt-Str. 20, D-02826 Görlitz, Deutschland
3 April 2025, 2 pm