58 citations
- Centre National de la Recherche ScientifiqueFR46 papers
- Institut de Chimie PhysiqueFR32 papers
- Université Paris-SaclayFR24 papers
- Institut Charles Gerhardt MontpellierFR15 papers
- Université de StrasbourgFR13 papers
- Université de MontpellierFR12 papers
- Sorbonne UniversitéFR10 papers
- École Nationale Supérieure de Chimie de MontpellierFR9 papers
- Institut de Chimie de StrasbourgFR7 papers
- Institut de Chimie et Procédés pour l'Energie, l'Environnement et la SantéFR5 papers
- Institut des Sciences Moléculaires d'OrsayFR5 papers
- Université Paris Sciences et LettresFR5 papers
70 papers
Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
Lucien Dupuy, Emmanuel Fromager
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the -centered (Nc) ensemble extension of density functiona…
Tackling dataset curation challenges towards reliable machine learning: a case study on thermoelectric materials
Shoeb Athar, Adrien Mecibah, Philippe Jund
Machine Learning (ML) driven discovery of novel and efficient thermoelectric (TE) materials warrants experimental TE datasets of high volume, diversity, and quality. While the larg…
How an Equi-ensemble Description Systematically Outperforms the Weighted-ensemble Variational Quantum Eigensolver
Akilan Rajamani, Martin Beseda, Benjamin Lasorne +1
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material s…
Statistical Benchmarking of Optimization Methods for Variational Quantum Eigensolver under Quantum Noise
Silvie Illésová, Tomáš Bezděk, Vojtěch Novák +2
This work investigates the performance of numerical optimization algorithms applied to the State-Averaged Orbital-Optimized Variational Quantum Eigensolver for the H2 molecule unde…
Mode-coupling theory of the glass transition for a liquid in a periodic potential
Abolfazl Ahmadirahmat, Michele Caraglio, Vincent Krakoviack +1
We derive a microscopic theory for the structural dynamics in the vicinity of the glass transition for a liquid exposed to a one-dimensional periodic potential. The periodic potent…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…