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
12 papers · 1 filter
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…
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…
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
Benjamin Stamm, Louis Lagardère, Étienne Polack +2
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order…
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…
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.…
Fractional-charge and fractional-spin errors in range-separated density-functional theory
Bastien Mussard, Julien Toulouse
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which co…
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga, Odile Franck, Bastien Mussard +4
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding t…
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…