Publications associées à Configuration électronique

Hybrid ground-state quantum algorithms based on neural Schrödinger forging

Entanglement forging based variational algorithms leverage the bipartition of quantum systems for addressing ground-state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis stat ...

Amer Physical Soc2024

Parallel flows as a key component to interpret Super-X divertor experiments

Basil Duval, Holger Reimerdes, Christian Gabriel Theiler, Joaquim Loizu Cisquella, Artur Perek, Guang-Yu Sun, Luke Simons, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Davide Galassi, Lorenzo Martinelli, Sophie Danielle Angelica Gorno, Claudia Colandrea, Curdin Tobias Wüthrich

The Super-X Divertor (SXD) is an alternative divertor configuration leveraging total flux expansion at the Outer Strike Point (OSP). While the extended 2-Point Model (2PM) predicts facilitated detachment access and control in the SXD configuration, these a ...

IOP Publishing Ltd2024

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

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Guillaume André Jean Fraux, Sandip De, Nataliya Lopanitsyna

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Jonas De Jesus Diaz Gomez

Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Integration of Life Cycle Impact Assessment in Energy System Modelling

François Maréchal, Jonas Schnidrig, Manuele Domenico Margni, Justine Brun

The Paris agreement is the first-ever universally accepted and legally binding agreement on global climate change. It is a bridge between today’s and climate-neutrality policies and strategies before the end of the century. However, government and private ...

2023

Controlled Electronic and Magnetic Landscape in Self-Assembled Complex Oxide Heterostructures

Mihai Adrian Ionescu, Paul Muralt, Kanghyun Chu, Daesung Park

Complex oxide heterointerfaces contain a rich playground of novel physical properties and functionalities, which give rise to emerging technologies. Among designing and controlling the functional properties of complex oxide film heterostructures, verticall ...

Wiley-V C H Verlag Gmbh2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

First self-consistent simulations of trapped electron clouds in a gyrotron gun and comparison with experiments

Stefano Alberti, Jean-Philippe Hogge, Ioannis Pagonakis, Joaquim Loizu Cisquella, Jérémy Genoud, Francesco Romano

We report on the initial validation of the novel code FENNECS, which simulates the spontaneous formation of trapped electron clouds in coaxial geometries with strong externally applied azimuthal flows and in the presence of a residual neutral gas. For this ...

American Institute of Physics (AIP)2023

A reduced-order, rotation-based model for thin hard-magnetic plates

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Bastien Freddy Gustave Aymon

We develop a reduced-order model for thin plates made of hard magnetorheological elastomers (hard-MREs), which are composed of hard-magnetic particles embedded in a polymeric matrix. First, we propose a new magnetic potential, as an alternative to an exist ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Formation Mechanism of Elemental Te Produced in Tellurite Glass Systems by Femtosecond Laser Irradiation

Yves Bellouard, Gözden Torun

The formation of elemental trigonal tellurium (t-Te) on tellurite glass surfaces exposed to femtosecond laser pulses is discussed. Specifically, the underlying elemental crystallization phenomenon is investigated by altering laser parameters in common tell ...

Wiley2023

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Dnp biosensor

Jean-Philippe Ansermet, Felipe Andres Saenz Padilla, Jonas Milani, Mika Antero Tamski

Method for detecting a change in molecular tumbling of an electron-spin labelled system (1) in solution. Nuclear spins of the entire solution are measured in solution using Overhauser dynamic nuclear polarization in a first reference measurement, and then ...

2022

Topological aspects of non-centrosymmetric magnets

Priya Ranjan Baral

The concept of chirality has been influencing many branches of physics for centuries. On the other hand, study of topology and related concepts have recently been introduced to the physics community. Exotic quasiparticles, such as magnetic skyrmions emerge ...

EPFL2022

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Elison de Nazareth Matioli, Luca Nela, Catherine Erine, Amirmohammad Miran Zadeh

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022