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Publications associées (5)
Veuillez noter qu'il ne s'agit pas d'une liste complète des publications de cette personne. Elle inclut uniquement les travaux sémantiquement pertinents. Pour une liste complète, veuillez consulter Infoscience.
Errors are ubiquitous in computational science as neither models nor numerical techniques are perfect. With respect to eigenvalue problems motivated from materials science and atomistic modelling we d
The students will learn key numerical techniques for solving standard mathematical problems in science and engineering. The underlying mathematical theory and properties are discussed.
Polarizable continuum solvation models are popular in both, quantum chemistry and in biophysics, though typically with different requirements for the numerical methods. However, the recent trend of multiscale modeling can be expected to blur field-specific ...
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which marks a successf ...
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we co ...
