Publications related to Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Grassano, Davide Campi

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

Topological photonic transport in disordered scattering networks

Zhechen Zhang

This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...

EPFL2024

Stability: a search for structure

Wouter Jongeneel

In this thesis we study stability from several viewpoints. After covering the practical importance, the rich history and the ever-growing list of manifestations of stability, we study the following. (i) (Statistical identification of stable dynamical syste ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Anomalous and Chern topological waves in hyperbolic networks

Romain Christophe Rémy Fleury, Haoye Qin, Aleksi Antoine Bossart, Zhechen Zhang

Hyperbolic lattices are a new type of synthetic materials based on regular tessellations in non-Euclidean spaces with constant negative curvature. While so far, there has been several theoretical investigations of hyperbolic topological media, experimental ...

Nature Research2024

Reach For the Arcs: Reconstructing Surfaces from SDFs via Tangent Points

Yingying Ren

We introduce an algorithm to reconstruct a mesh from discrete samples of a shape's Signed Distance Function (SDF). A simple geometric reinterpretation of the SDF lets us formulate the problem through a point cloud, from which a surface can be extracted wit ...

Association for Computing Machinery2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Pragati Pandey, Xiaoyu Wang

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Experimental observation of topological transition in linear and nonlinear parametric oscillators

Romain Christophe Rémy Fleury, Benjamin Apffel

Parametric oscillators are examples of externally driven systems that can exhibit two stable states with opposite phase depending on the initial conditions. In this work, we propose to study what happens when the external forcing is perturbed by a continuo ...

2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024