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2022

Domain decomposition methods for implicit solvation models in computational chemistry

Decanato - Facoltà di scienze informatiche

Data: 12 Dicembre 2019 / 16:30 - 17:30

USI Lugano Campus, room SI-004, Informatics building (Via G. Buffi 13)

Speaker:
Benjamin Stamm, RWTH Aachen University, Germany

Abstract:
In this talk, we will present a family of numerical methods to efficiently discretize a family of PDEs arising in the computation of solvation energies raising from continuum solvation models within an interdisciplinary context between computational chemistry and applied mathematics. After giving an introduction to the context of theoretical chemistry we will discuss the challenges of numerical schemes for such problems. We will continue with introducing a family of numerical methods based on a domain decomposition strategy and illustrate numerical tests analysing the performance of the methods.

Biography:
The research interests of Professor Benjamin Stamm lie in the area of numerical methods and their analysis for the approximations of solutions to partial differential equations. Many applications and method developments are in an interdisciplinary context between applied Mathematics and computational Chemistry, in particular work on implicit solvation models and non-linear eigenvalue problems. He received his M.Sc. degree and Ph.D. in Mathematics from Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland, before becoming a Postdoctoral Associate at Brown University, USA. In 2010, Prof. Stamm became a Charles B. Morrey Visiting Assistant Professor at UC Berkeley, USA, and in 2012 Assistant Professor at Sorbonne Université (formerly Paris 6 UPMC), France. Since 2016, he is Professor in Mathematics at RWTH Aachen University.

Hosts:
Prof. Igor Pivkin
Prof. Stefan Wolf