Publications related to Multiscale quantum/atomistic coupling using constrained density functional theory

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Bruce Normand, Xiaoyu Xu, Sheng Xu, Ying Chen, Zeyu Wang, Shuo Li, Weiqiang Yu

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

Amer Physical Soc2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

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

Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu3TeO6

Helmuth Berger

The search for new materials for energy -efficient electronic devices has gained unprecedented importance. Among the various classes of magnetic materials driving this search are antiferromagnets, magnetoelectrics, and systems with topological spin excitat ...

Amer Physical Soc2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Sofie Janas, Ellen Fogh, Paola Caterina Forino

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Guanhao Huang

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

EPFL2024

Modeling and optimization of PCB coils for inductive power transfer systems

Xiaotong Du

The auxiliary power supply for medium voltage converters requires high insulation capability between the source and the load. Inductive power transfer technology, with an air gap between the primary and secondary coil, offers such high insulation capabilit ...

EPFL2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Chiral Anomaly and Dynamos from Inhomogeneous Chemical Potential Fluctuations

Jennifer Waltraud Schober

In the standard model of particle physics, the chiral anomaly can occur in relativistic plasmas and plays a role in the early Universe, protoneutron stars, heavy-ion collisions, and quantum materials. It gives rise to a magnetic instability if the number d ...

Amer Physical Soc2024

Shedding light on the MRI-driven dynamo in a stratified shearing box

Abhijit Bhausaheb Bendre

We study the magneto-rotational instability (MRI) dynamo in a geometrically thin disc (H/R < 1) using stratified zero net (vertical) flux shearing box simulations. We find that mean fields and electromotive forces (EMFs) oscillate with a primary frequency ...

2024

Photoinduced Second-Order Nonlinearities in Centrosymmetric Media

Ozan Yakar

The interaction of light and matter enables nonlinear frequency conversion and the creation of coherent currents. The optical control of electric currents is of fundamental relevance and prominent research focus in the last decades. These photocurrents ena ...

EPFL2024

Re-design of EU DEMO with a low aspect ratio

Hartmut Zohm

The design point that had been chosen for EU DEMO in 2016 is reviewed here and a modification is proposed with a lower aspect ratio. Previously the same aspect ratio, A, was chosen for EU DEMO as in major tokamak experiments including ITER (A = 3.1), and, ...

2024

The effect of pressure-anisotropy-driven kinetic instabilities on magnetic field amplification in galaxy clusters

Yoan Rappaz, Jennifer Waltraud Schober

Context. The intracluster medium (ICM) is the low-density diffuse gas that fills the space between galaxies within galaxy clusters. It is primarily composed of magnetized plasma, which reaches virial temperatures of up to 10(8) K, probably due to mergers o ...

Edp Sciences S A2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

Type-I antiferromagnetic Weyl semimetal InMnTi2

Nicola Marzari, Luca Binci, Davide Grassano

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...

Amer Physical Soc2024

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Fateme Kiani Shahvandi, Theodoros Tsoulos, Alan Richard Bowman

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Bruce Normand

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

Nature Portfolio2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024