Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions

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Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Iurii Timrov, Martin Uhrin, Luca Binci, Austin Jacob Zadoks

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

Applications of semiclassical and mixed quantum-classical dynamics to study molecular systems with multiple electronic states

Alan Scheidegger

Computational simulations of quantum molecular dynamics are indispensable for understanding and predicting phenomena in physical chemistry. This thesis explores molecular processes where multiple electronic states play a role. A significant part of this wo ...

EPFL2025

A molecularly engineered large-area nanoporous atomically thin graphene membrane for ion separation

Kumar Varoon Agrawal

Atomically thin graphene membranes with sub-1-nm pores show promise for ion/molecular separation, osmotic energy generation, and energy storage. Narrowing the pore size distribution and controlling the surface charge are essential to achieve these applicat ...

Springer Science and Business Media LLC2025

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

Null-controllability of linear hyperbolic systems in one dimensional space

Hoài-Minh Nguyên

This paper is devoted to the controllability of a general linear hyperbolic system in one space dimension using boundary controls on one side. Under precise and generic assumptions on the boundary conditions on the other side, we previously established the ...

2021