443 citations
- Centre National de la Recherche ScientifiqueFR55 papers
- Université de MontpellierFR49 papers
- École Nationale Supérieure de Chimie de MontpellierFR22 papers
- Institut de ChimieFR15 papers
- Université Montpellier 212 papers
- University of GenevaCH8 papers
- Université Paris-SudFR6 papers
- Institut de Chimie PhysiqueFR5 papers
- Laboratoire Charles CoulombFR5 papers
- CEA Paris-SaclayFR4 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR4 papers
- European Synchrotron Radiation FacilityFR4 papers
78 papers
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…
Quantum-computing within a bosonic context: Assessing finite basis effects on prototypical vibrational Hamiltonian spectra
Joachim Knapik, Bruno Senjean, Benjamin Lasorne +1
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of stro…
Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions
Hamzat A. Akande, Alexandre Perrin, Bruno Senjean +1
Determining low-energy eigenstates in electronic many-body quantum systems is a key challenge in computational chemistry and condensed-matter physics. Hybrid quantum-classical appr…
Electronic interactions of a new quatertiophene-based surfactants atliquid/gas interface
Changwoo Bae, Kamatham Narayanaswamy, Hisham Idriss +7
We report the synthesis of a new functional molecule, a quater-tiophene based surfactant, which can both adsorb at the water / gas interface (surface active molecule) and aggregate…