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Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Alfredo Pasquarello, Thomas Bischoff, Aleksei Tal

We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...

National Academy of Sciences2024

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

Design of a Flexure-Based Flywheel for the Storage of Angular Momentum and Kinetic Energy

Simon Nessim Henein, Florent Cosandier, Hubert Pierre-Marie Benoît Schneegans, Patrick Robert Flückiger

The flywheel is a widespread mechanical component used for the storage of kinetic energy and angular momentum. It typically consists of cylindrical inertia rotating about its axis on rolling bearings, which involves undesired friction, lubrication, and wea ...

2024

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

On the Generalization of Stochastic Gradient Descent with Momentum

Volkan Cevher, Kimon Antonakopoulos

While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that th ...

Microtome Publishing2024

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

Gabriele Pasquale

The scientific progress is significantly transforming contemporary society with the introduction and widespread application of technologies like artificial intelligence and quantum computing. Despite their profound impact, these technologies necessitate en ...

EPFL2024

Valence Orbitals Driving the Spin Dynamics in a Rare-Earth Single-Atom Magnet

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta, Dante Philippe Sblendorio, Alberto Curcella

We combine spin-polarized scanning tunneling microscopy with quantum master equation analysis to investigate the spin dynamics of the single atom magnet Dy on graphene/Ir(111). By performing reading and writing experiments, we show that the strongly spin p ...

AMER PHYSICAL SOC2023

Investigation of Electro-Nuclear Spin States in LiHoF4 Using Cavity-Magnon-Polariton Technique

Yikai Yang

LiReF

_4

("Re" stands for the rare-earth element) and their doped derivatives have long been recognized as a family of compounds that exhibit rich phenomena in quantum magnetism, drawing wide attention to them from both fundamental researchers and industr ...

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

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

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

Ursula Röthlisberger

Swiss Chemical Soc2024

_4

EPFL2023

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

Chiheb Ben Mahmoud

EPFL2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

AMER CHEMICAL SOC2023