Publication

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Publications associées (31)

A Softening Constitutive Law and Gradient-Inelastic Fiber-Based Element for 3-Dimensional Frame Simulations Under Seismic Excitations

Steel frame structures are essential components of modern infrastructure. Understanding their behavior under seismic loading is critical for ensuring public safety and minimizing damage that occurs during earthquakes. To accurately predict the response of ...

EPFL2024

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

Clément Marie Soulard

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

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Characterization of Transverse Instabilities Driven by Electron Cloud

Sofia Carolina Johannesson

Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...

EPFL2024

How to Find Molecules with Long-lasting Charge Migration?

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoheren ...

SWISS CHEMICAL SOC2023

Practical computational imaging by use of spatiotemporal light modulation: from simulations to applications in biological microscopy

François Thierry M Marelli

Optical microscopy is an essential tool for biologists, who are often faced with the need to overcome the spatial and temporal resolution limitations of their devices to capture finer details. As upgrading imaging hardware is expensive, computational metho ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Characterization of transversely confined electron beam-generated plasma using two-dimensional particle-in-cell simulations

Guang-Yu Sun, Haomin Sun

Electron beam-generated plasmas (EBPs) have been used to modify the surface properties. In certain applications, EBPs are transversely confined and their properties are of value to the treatment. In this paper, the characteristics of an electron beam-gener ...

American Institute of Physics (AIP)2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Surface Susceptibilities as Characteristic Models of Reflective Metasurfaces

Karim Achouri, Shourya Dutta Gupta, Ville Tuovi Tiukuvaara

While metasurfaces (MSs) are constructed from deeply subwavelength unit cells, they are generally electrically large and full-wave simulations of the complete structure are computationally expensive. Thus, to reduce this high computational cost, nonuniform ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2022

Numerical simulations of gas puff imaging using a multi-component model of the neutral-plasma interaction in the tokamak boundary

Paolo Ricci

A three-dimensional simulation of gas puff imaging (GPI) diagnostics is carried out by using a self-consistent multi-component model of the neutral-plasma interaction. The simulation, based on the drift-reduced Braginskii model for the plasma and a kinetic ...

AIP Publishing2022

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...

2021

Reduced-order Models for Simulating Coupled Geometric Instabilities in Steel Beam-columns Under Inelastic Cyclic Straining

Alexander Riley Hartloper

Numerical models that can simulate coupled geometric instabilities in steel beam-columns are required for the seismic assessment of certain steel moment-resisting frames. Reliably simulating coupled instabilities requires that the steel material is precise ...

EPFL2021

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

Self-consistent simulation of multi-component plasma turbulence and neutral dynamics in the tokamak boundary

André Calado Coroado

The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...

EPFL2021

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

2021

Design of the First HTS Single-Coil Demonstrator of GaToroid Toroidal Gantry for Hadron Therapy

Bertrand Dutoit, Bertrand Dutoit, Luca Bottura, Enrico Felcini, Jérôme Harray

The design and construction of compact and lightweight gantries for hadron therapy are essential steps toward wider accessibility to this cancer treatment. The use of a high-field steady-state toroidal gantry, i.e., GaToroid, represents an attractive alter ...

IEEE Institute of Electrical and Electronics Engineers2021