Publications associées à Ab initio quantum chemistry with neural-network wavefunctions

Publications associées (14)

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable th ...

AMER CHEMICAL SOC2025

Non-Resonant Magnetic X-ray Scattering as a Probe of Ultrafast Molecular Spin-State Dynamics: An Ab Initio Theory

Zhaoheng Guo

With the advancement of high harmonic generation and X-ray free-electron lasers (XFELs) to the attosecond domain, the studies of the ultrafast electron and spin dynamics became possible. Yet, the methods for efficient control and measurement of the quantum ...

AMER CHEMICAL SOC2025

Integrating symmetry and physical constraints into atomic-scale machine learning

Jigyasa Nigam

Over the past decade, computational atomistic modeling, driven by machine learning (ML), has become indispensable to scientific endeavors, improving our understanding and accelerating the search for compounds with enhanced properties. Traditional atomistic ...

EPFL2024

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Michele Ceriotti, Alexander Jan Goscinski, Lorenzo Gigli

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of density functional theory (DFT). However, running large simulation cells with DFT is computationally demanding, wh ...

2024

Giant Splitting of the Hydrogen Rotational Eigenenergies in the C2 Filled Ice

Richard Gaal

Hydrogen hydrates exhibit a rich phase diagram influenced by both pressure and temperature, with the so-called C2 phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic icelike lattice and the interact ...

2024

Machine learning potential for the Cu-W system

William Curtin

Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix composites and nano-multilayers are finding applications as brazing fillers and shieldin ...

2024

A hybrid tau-leap for simulating chemical kinetics with applications to parameter estimation

Thomas Simon Spencer Trigo Trindade

We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie stochastic simulation algorithm (SSA) is often used to simulate these models; however, in many scenarios of interest, the computational cost quickly bec ...

2024

WildCLIP: Scene and animal attribute retrieval from camera trap data with domain-adapted vision-language models

Devis Tuia, Alexander Mathis, Marc Conrad Russwurm, Valentin Alexandre Guy Gabeff

WildCLIP: Scene and animal attribute retrieval from camera trap data with domain-adapted vision-language models ############# Authors: Valentin Gabeff, Marc Russwurm, Devis Tuia & Alexander Mathis Affiliation: EPFL Date: January, 2024 Link to the article: ...

Zenodo2024

Quantum Variational Algorithms: Exploring Applications and Potentials Amid Trainability and Classical Simulability Limitations

Su Yeon Chang

Since its proposal, quantum computing has made significant strides in various domains. Among the different emerging techniques, Variational Quantum Algorithms (VQAs) have become one of the most promising approaches in the current era, where quantum computa ...

EPFL2024

Considerations of Liquid-Phase Transmission Electron Microscopy Applied to Heterogeneous Electrocatalysis

Vasiliki Tileli, Tzu-Hsien Shen, Jan Vávra, Robin Pierre Alain Girod

Liquid-phase transmission electron microscopy (LPTEM) is an essential tool for studying the dynamics of materials interactions at the nanoscale, in and/or with their operational environment. Microfabricated SiNx membrane cells further allow the integration ...

ELECTROCHEMICAL SOC INC2023

Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry

Fernando Perez Cruz, Guillaume Romain Obozinski, Marco Volpi

Compound structural identification for non-targeted screening of organic molecules in complex mixtures is commonly carried out using liquid chromatography coupled to tandem mass spectrometry (UHPLC-HRMS/MS and related techniques). Instrumental developments ...

2023

Understanding Evolutionary Strategies of Enzymes and Exploiting them for Biomimetic Purposes

Elizabeth Claire Brunk

EPFL2013

Atomic-Scale Characterization and Control of Metal-Organic Templates and Photosensitizers on Surfaces

Christopher Seiji Kley

EPFL2013

Fast algorithm for blind optimization of optical systems. Statistics and methodology

Maria-Alexandra Paun

Adaptive Optics (AO) improves the efficiency of the optical devices in confocal imaging systems by reducing wavefront aberrations. Aberration is caused by imperfections within the system and reduces the optical signal to noise ratio of the resultant images ...

Natl Inst Optoelectronics2012