1k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR54 papers
- Université de LorraineFR38 papers
- Laboratoire de Chimie ThéoriqueFR14 papers
- Sorbonne UniversitéFR10 papers
- Griffith UniversityAU8 papers
- Université Pierre-et-Marie-CurieFR7 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
- Laboratoire Léon BrillouinFR6 papers
- Uppsala UniversitySE6 papers
- CEA Paris-SaclayFR5 papers
- CEA Paris-Saclay - Etablissement de SaclayFR5 papers
- Université Paris-SaclayFR5 papers
55 papers
SoK: Verifiable Cross-Silo FL
Aleksei Korneev, Jan Ramon
Federated Learning (FL) is a widespread approach that allows training machine learning (ML) models with data distributed across multiple devices. In cross-silo FL, which often appe…
Probing the spin dimensionality in single-layer CrSBr van der Waals heterostructures by magneto-transport measurements
Carla Boix-Constant, Samuel Mañas-Valero, Alberto M. Ruiz +5
Two-dimensional (2D) magnetic materials offer unprecedented opportunities for fundamental physics and applied research in spintronics and magnonics. Beyond the pioneering studies o…
Evidence for a soft-phonon-mode-driven Peierls-type distortion in ScCoC
Jan Langmann, Christof Haas, Emmanuel Wenger +3
We provide experimental and theoretical evidence for the realization of the Peierls-type structurally distorted state in the quasi-one-dimensional superconductor ScCoC by a…
Phonon-based partition of (ZnSe-like) semiconductor mixed crystals on approach to their pressure-induced structural transition
M. B. Shoker, O. Pagès, V. J. B. Torres +10
The generic 1-bond:2-mode percolation type Raman signal inherent to the short bond of common (A,B)C semiconductor mixed crystals with zincblende (cubic) structure is exploited as a…
Intrinsic Rashba coupling due to Hydrogen bonding in DNA
S. Varela, B. Montañes, F. López +4
We present an analytical model for the role of hydrogen bonding on the spin-orbit coupling of model DNA molecule. Here we analyze in detail the electric fields due to the polarizat…
Molecular rules for selectivity in lipase-catalysed acylation of lysine
L. Dettori, Christian Jelsch, Y. Guiavarc'h +4
The selectivity of L-lysine acylation by lauric acid catalysed by Candida antarctica lipase B (CALB) was investigated combining experimental and theoretical methodologies. Experime…
Osmium-Nitrosyl Oxalato-Bridged Lanthanide-Centered Pentanuclear Complexes - Synthesis, Crystal Structures and Magnetic Properties
Anatolie Gavriluta, Nicolas Claiser, Paul-Steffen Kuhn +6
A series of pentanuclear heterometallic coordination compounds of the general formula (Bu 4 N) 5 [Ln{Os(NO)(-ox)-Cl 3 } 4 (H 2 O) n ] [Ln = Y (for 2) and Dy (for 3) when n = 0;…
Interplay between spin dynamics and crystal field in multiferroic compound HoMnO
X. Fabreges, S. Petit, J. B. Brubach +7
In the multiferroic hexagonal manganite HoMnO3, inelastic neutron scattering and synchrotron based THz spectroscopy have been used to investigate the spin waves associated to the M…
Spin Textures induced by Quenched Disorder in a Reentrant Spin Glass: Vortices versus "Frustrated" Skyrmions
I. Mirebeau, N. Martin, M. Deutsch +6
Reentrant spin glasses are frustrated disordered ferromagnets developing vortex-like textures under an applied magnetic field. Our study of a NiMn single crystal…
Casimir-Polder size consistency -- a constraint violated by some dispersion theories
Tim Gould, Julien Toulouse, János Ángyán +1
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size co…
First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
Feng Wu, Galatas Andrew, Ravishankar Sundararaman +2
Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rati…
Extrinsic faulting in close packed crystal structures: Computational mechanics analysis
Ernesto Estevez-Rams, Raimundo Lora-Serrano, Arbelio Penton-Madrigal +1
Extrinsic faulting has been discussed previously within the so called difference method and random walk calculation. In this contribution is revisited under the framework of comput…
Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations
Nicolas Leconte, Jeil Jung, Sébastien Lebègue +1
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where lon…
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
Tim Gould, Sébastien Lebègue, János G. Ángyán +1
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van d…
Long period helical structures and twist-grain boundary phases induced by non magnetic ion doping in Mn(Co,Rh)Ge chiral magnet
N. Martin, M. Deutsch, G. Chaboussant +6
We study the evolution of helical magnetism in MnGe chiral magnet upon partial substitution of Mn for non magnetic 3d-Co and 4d-Rh ions. At high doping levels, we observe spin heli…
Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules
John F. Dobson, Andreas Savin, Janos G. Angyan +1
We consider the zero-temperature van der Waals interaction between two molecules, each of which has a zero or near-zero electronic gap between a groundstate and the first excited s…
Dielectric matrix formulation of correlation energies in the Random Phase Approximation (RPA): inclusion of exchange effects
Bastien Mussard, Dario Rocca, Georg Jansen +1
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the die…
Anisotropic thermal expansion of bismuth from first principles
B. Arnaud, S. Lebègue, G. Raffy
Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functiona…
Magnetic ground state and spin fluctuations in MnGe chiral magnet as studied by Muon Spin Rotation
N. Martin, M. Deutsch, F. Bert +9
We have studied by muon spin resonance (μSR) the helical ground state and fluctuating chiral phase recently observed in the MnGe chiral magnet. At low temperature, the muon polariz…
Magnetovolume effect, macroscopic hysteresis and moment collapse in the paramagnetic state of cubic MnGe under pressure
N. Martin, I. Mirebeau, M. Deutsch +6
Itinerant magnets generally exhibit pressure induced transitions towards non magnetic states. Using synchrotron based X-ray diffraction and emission spectroscopy, the evolution of…
Local random phase approximation with projected oscillator orbitals
Bastien Mussard, Janos Angyan
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA the…
Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory
John F. Dobson, Tim Gould, Sebastien Lebegue
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory ap…
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these…
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
Bastien Mussard, Peter Reinhardt, Janos Angyan +1
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets o…