788 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 ScientifiqueFR248 papers
- Sorbonne UniversitéFR144 papers
- Université Pierre-et-Marie-CurieFR57 papers
- Institut Universitaire de FranceFR39 papers
- Institut Camille JordanFR37 papers
- Université de LorraineFR34 papers
- Laboratoire de Physique et Chimie ThéoriquesFR24 papers
- Laboratoire Jacques-Louis LionsFR24 papers
- Laboratoire de Chimie et Physique QuantiquesFR19 papers
- Qubit PharmaceuticalsFR19 papers
- The University of Texas at AustinUS19 papers
- Université Paris CitéFR18 papers
10 papers · 1 filter
Excitation energies from G{ö}rling-Levy perturbation theory along the range-separated adiabatic connection
Elisa Rebolini, Andrew M. Teale, Trygve Helgaker +2
A G{ö}rling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with…
Adhesion-induced fingering instabilities in thin elastic films under strain
Benjamin Davis-Purcell, Pierre Soulard, Thomas Salez +2
In this study, thin elastic films supported on a rigid substrate are brought into contact with a spherical glass indenter. Upon contact, adhesive fingers emerge at the periphery of…
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…
Norm-compatible systems of cohomology classes for
Antonio Cauchi
We describe work of Faltings on the construction of étale cohomology classes associated to symplectic Shimura varieties and show that they satisfy certain trace compatibilities sim…
Nitrile versus isonitrile adsorption at interstellar grain surfaces II. Carbonaceous aromatic surfaces
Mathieu Bertin, Mikhaïl Doronin, Xavier Michaut +6
Almost 20 % of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Of these 37 molecules, 30…
The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polariz…
Complex-network approach for visualizing and quantifying the evolution of a scientific topic
Olesya Mryglod, Bertrand Berche, Yurij Holovatch +1
Tracing the evolution of specific topics is a subject area which belongs to the general problem of mapping the structure of scientific knowledge. Often bibliometric data bases are…
Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets
Emanuele Coccia, Roland Assaraf, Eleonora Luppi +1
We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function due to the use of incomplete ba…
Optimizing the energy with quantum Monte Carlo: A lower numerical scaling for Jastrow-Slater expansions
Roland Assaraf, Saverio Moroni, Claudia Filippi
We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a multideterminant Jastrow-Slater fun…
Time-dependent linear-response variational Monte Carlo
Bastien Mussard, Emanuele Coccia, Roland Assaraf +3
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory.…