Unit
Laboratory of theory and simulation of materials
LaboratoryRelated publications (1,000)
Electronic Coupling of Metal-to-Insulator Transitions in Nickelate-Based Heterostructures
Duncan Thomas Lindsay Alexander, Bernat Mundet, Jean-Marc Triscone
In rare earth nickelates, the metal-to-insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the tr ...
WILEY2023A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture
Berend Smit, Susana Garcia Lopez, Elias Moubarak, Seyedmohamad Moosavi
To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...
AMER CHEMICAL SOC2023Data and Workflow to: Three-dimensional buoyant hydraulic fractures: finite volume release (Möri and Lecampion, (2023))
Brice Tanguy Alphonse Lecampion, Andreas Möri
This upload contains the relevant scripts, notebooks, and datasets to reproduce the numerically obtained results of the Journal article "Three-dimensional buoyant hydraulic fractures: finite volume release" by Möri and Lecampion, (2023). ...
EPFL Infoscience2023Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Berend Smit, Senja Dominique Barthel, Amber Kashan Mace
We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...
Washington2023Seeding and Emergence of Composite Skyrmions in a van der Waals Magnet
Klaus Kern, Marko Burghard, Lukas Powalla
Topological charge plays a significant role in a range of physical systems. In particular, observations of real-space topological objects in magnetic materials have been largely limited to skyrmions - states with a unitary topological charge. Recently, mor ...
WILEY-V C H VERLAG GMBH2023Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...
San Diego2023Thermal conductivity of glasses: first-principles theory and applications
Nicola Marzari, Michele Simoncelli
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity-the former neglects anharmonicity, the latter ...
NATURE PORTFOLIO2023Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators
We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...
AMER PHYSICAL SOC2023Anomalous topological waves in strongly amorphous scattering networks
Romain Christophe Rémy Fleury, Zhechen Zhang, Pierre Delplace
Topological insulators are crystalline materials that have revolutionized our ability to control wave transport. They provide us with unidirectional channels that are immune to obstacles, defects, or local disorder and can even survive some random deformat ...
2023First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet
The nature of the gap observed at the zone border in the spin excitation spectrum of CrI3 quasitwo-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, ...
College Pk2023