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

Publications associées (31)

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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

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

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

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