241 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Sorbonne UniversitéFR33 papers
- Centre National de la Recherche ScientifiqueFR22 papers
- Laboratoire de Chimie ThéoriqueFR14 papers
- Institut de Mathématiques de Jussieu-Paris Rive GaucheFR6 papers
- Institut Universitaire de FranceFR5 papers
- Laboratoire de Chimie et Physique QuantiquesFR5 papers
- Université Toulouse III - Paul SabatierFR5 papers
- Biologie Computationnelle, Quantitative et SynthétiqueFR4 papers
- Institut de minéralogie, de physique des matériaux et de cosmochimieFR4 papers
- Laboratoire Jacques-Louis LionsFR4 papers
- Université de ToulouseFR4 papers
- Université Pierre-et-Marie-CurieFR4 papers
34 papers
Robust Barycenters of Persistence Diagrams
Keanu Sisouk, Eloi Tanguy, Julie Delon +1
This short paper presents a general approach for computing robust Wasserstein barycenters of persistence diagrams. The classical method consists in computing assignment arithmetic…
BondMatcher: H-Bond Stability Analysis in Molecular Systems
Thomas Daniel, Malgorzata Olejniczak, Julien Tierny
This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database…
Topological Autoencoders++: Fast and Accurate Cycle-Aware Dimensionality Reduction
Mattéo Clémot, Julie Digne, Julien Tierny
This paper presents a novel topology-aware dimensionality reduction approach aiming at accurately visualizing the cyclic patterns present in high dimensional data. To that end, we…
Identifying Locally Turbulent Vortices within Instabilities
Fabien Vivodtzev, Florent Nauleau, Jean-Philippe Braeunig +1
This work presents an approach for the automatic detection of locally turbulent vortices within turbulent 2D flows such as instabilites. First, given a time step of the flow, metho…
Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities
Andrea Grisafi, Mathieu Salanne
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an e…
Ergodicity breaking and deviation from Eigenstate Thermalisation in relativistic QFT
Miha Srdinšek, Tomaž Prosen, Spyros Sotiriadis
The validity of the ergodic hypothesis in quantum systems can be rephrased in the form of the eigenstate thermalisation hypothesis (ETH), a set of statistical properties for the ma…
Rényi entropy of quantum anharmonic chain at non-zero temperature
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
The interplay of quantum and classical fluctuations in the vicinity of a quantum critical point (QCP) gives rise to various regimes or phases with distinct quantum character. In th…
Data-driven framework for input/output lookup tables reduction: Application to hypersonic flows in chemical non-equilibrium
Clément Scherding, Georgios Rigas, Denis Sipp +2
In this paper, we present a novel model-agnostic machine learning technique to extract a reduced thermochemical model for reacting hypersonic flows simulation. A first simulation g…
A Directional Equispaced interpolation-based Fast Multipole Method for oscillatory kernels
Igor Chollet, Xavier Claeys, Pierre Fortin +1
Fast Multipole Methods (FMMs) based on the oscillatory Helmholtz kernel can reduce the cost of solving N-body problems arising from Boundary Integral Equations (BIEs) in acoustic o…
Position-dependent memory kernel in generalized Langevin equations: theory and numerical estimation
Hadrien Vroylandt, Pierre Monmarché
Generalized Langevin equations with non-linear forces and position-dependent linear friction memory kernels, such as commonly used to describe the effective dynamics of coarse-grai…
Quantum Rényi entropy by optimal thermodynamic integration paths
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
Despite being a well-established operational approach to quantify entanglement, Rényi entropy calculations have been plagued by their computational complexity. We introduce here a…
Likelihood-based non-Markovian models from molecular dynamics
Hadrien Vroylandt, Ludovic Goudenège, Pierre Monmarché +2
We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential ro…
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Emmanuel Giner, Diata Traore, Barthélemy Pradines +1
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys…
The complexity of protein interactions unravelled from structural disorder
Beatriz Seoane, Alessandra Carbone
The idea that structural disorder might be a novel mechanism of protein interaction is widespread in the Literature, although the number of statistically significant structural stu…
CoVR: A Large-Scale Force-Feedback Robotic Interface for Non-Deterministic Scenarios in VR
Elodie Bouzbib, Gilles Bailly, Sinan Haliyo +1
We present CoVR, a novel robotic interface providing strong kinesthetic feedback (100 N) in a room-scale VR arena. It consists of a physical column mounted on a 2D Cartesian ceilin…
Quantifying the error of the core-valence separation approximation
Michael F. Herbst, Thomas Fransson
For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows to t…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua +1
Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua +2
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-a…
A Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos, Barthélémy Pradines, Anthony Scemama +2
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called approximation, suffer from the usual slow…
adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson +2
ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (…
Reduced-order modeling of hemodynamics across macroscopic through mesoscopic circulation scales
Olivier Adjoua, Stéphanie Pitre-Champagnat, Didier Lucor
We propose a hemodynamic reduced-order model bridging macroscopic and meso-scopic blood flow circulation scales from arteries to capillaries. In silico tree like vascular geometrie…
Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]
Luc-Henri Jolly, Alejandro Duran, Louis Lagardère +3
This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, m…
A Density-Based Basis-Set Correction For Wave Function Theory
Pierre-François Loos, Bathélemy Pradines, Anthony Scemama +2
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the…
Learning a Local Symmetry with Neural-Networks
Aurélien Decelle, Victor Martin-Mayor, Beatriz Seoane
We explore the capacity of neural networks to detect a symmetry with complex local and non-local patterns : the gauge symmetry Z 2 . This symmetry is present in physical problems f…