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

Publications associées (102)

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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

In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

Walter De Gruyter Gmbh2024

High-Resolution Modeling Without Computation Slowdown for PETALE in CROCUS

Andreas Pautz, Vincent Pierre Lamirand, Thomas Jean-François Ligonnet, Axel Guy Marie Laureau

In a collaboration between Ecole Polytechnique Fédérale de Lausanne (EPFL) and CEA, in the fall of 2020, the experimental Programme d’Étude en Transmission de l’Acier Lourd et ses Eléments (PETALE) was successfully carried out in the CROCUS reactor of EPFL ...

2024

The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. lar dynamics (MD) simulations are crucial for capturing processes beyond the ...

Current Biology Ltd2024

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Julien Roulet

Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

EPFL2022

The DESI N-body Simulation Project - II. Suppressing sample variance with fast simulations

Andrei Variu, Cheng Zhao, Yu Yu, Hanyu Zhang

Dark Energy Spectroscopic Instrument (DESI) will construct a large and precise three-dimensional map of our Universe. The survey effective volume reaches similar to 20 h(-3) Gpc(3). It is a great challenge to prepare high-resolution simulations with a much ...

OXFORD UNIV PRESS2022

Adaptive analysis-aware defeaturing

Ondine Gabrielle Chanon

Removing geometrical details from a complex domain is a classical operation in computer aided design for simulation and manufacturing. This procedure simplifies the meshing process, and it enables faster simulations with less memory requirements. However, ...

EPFL2022

Adhesive wear with a coarse-grained discrete element model

Jean-François Molinari, Son-Jonathan Pham-Ba

The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high computational c ...

ELSEVIER SCIENCE SA2022

This master’s thesis aimed at exploring the field of micro-acoustic spectrometry using surface acoustic waves. The objectives of this project were to design and fabricate a platform for the detection and characterization of bioentities. Design of a delay l ...

2022

Vlasov simulation of the emissive plasma sheath with energy-dependent secondary emission coefficient and improved modeling for dielectric charging effects

Guang-Yu Sun

A one-dimensional Vlasov-Poisson simulation code is employed to investigate the plasma sheath considering electron-induced secondary electron emission (SEE) and backscattering. The SEE coefficient is commonly treated as constant in a range of plasma simula ...

FRONTIERS MEDIA SA2022