Publications de Michael Herbst

Kohn-Sham inversion with mathematical guarantees

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 ...

American Physical Society (APS)2025

ddX: Polarizable continuum solvation from small molecules to proteins

Michael Herbst

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 ...

2024

Multitask methods for predicting molecular properties from heterogeneous data

Michael Herbst

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 ...

2024

Reduced basis surrogates for quantum spin systems based on tensor networks

Michael Herbst

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 phase diagram. The basis of this subspace is built from solutions of snapsh ...

2023

Accuracy and Precision of Head Motion Information in Multi-Channel Free Induction Decay Navigators for Magnetic Resonance Imaging

Tobias Kober, Gunnar Krüger, Michael Herbst, Maryna Volodimirivna Waszak

Free induction decay (FID) navigators were found to qualitatively detect rigid-body head movements, yet it is unknown to what extent they can provide quantitative motion estimates. Here, we acquired FID navigators at different sampling rates and simultaneo ...

Ieee-Inst Electrical Electronics Engineers Inc2015