Publications by authors named "Eric Cances"

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Multi-center decomposition of molecular densities: A numerical perspective.
YingXing Cheng, Eric Cancès, Virginie Ehrlacher, Alston J Misquitta, Benjamin Stamm

J Chem Phys· February 2025

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Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions.
Laurent Vidal, Tommaso Nottoli, Filippo Lipparini, Eric Cancès

J Phys Chem A· August 2024

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi

Phys Chem Chem Phys· December 2022

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Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom.
Julien Toulouse, Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès

J Chem Phys· December 2022

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Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom.
Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, Eleonora Luppi

J Chem Phys· June 2022

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Multi-center decomposition of molecular densities: A mathematical perspective.
Robert Benda, Eric Cancès, Virginie Ehrlacher, Benjamin Stamm

J Chem Phys· April 2022

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error estimation for the non-self-consistent Kohn-Sham equations.
Michael F Herbst, Antoine Levitt, Eric Cancès

Faraday Discuss· December 2020

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Insights into the π - π interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers.
Robert Benda, Gaël Zucchi, Eric Cancès, Bérengère Lebental

J Chem Phys· February 2020

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A new discretization for the polarizable continuum model within the domain decomposition paradigm.
Benjamin Stamm, Eric Cancès, Filippo Lipparini, Yvon Maday

J Chem Phys· February 2016

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Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.
Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès

J Chem Theory Comput· June 2015

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Polarizable molecular dynamics in a polarizable continuum solvent.
Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès

J Chem Theory Comput· February 2015

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Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.
Filippo Lipparini, Giovanni Scalmani, Louis Lagardère, Benjamin Stamm, Eric Cancès

J Chem Phys· November 2014

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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.
Filippo Lipparini, Louis Lagardère, Giovanni Scalmani, Benjamin Stamm, Eric Cancès

J Phys Chem Lett· March 2014

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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès

J Chem Theory Comput· February 2014

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Domain decomposition for implicit solvation models.
Eric Cancès, Yvon Maday, Benjamin Stamm

J Chem Phys· August 2013

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Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.
Filippo Lipparini, Benjamin Stamm, Eric Cancès, Yvon Maday, Benedetta Mennucci

J Chem Theory Comput· August 2013

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A variational formulation of the polarizable continuum model.
Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, Marco Caricato

J Chem Phys· July 2010

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Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations.
Eric Cancès, Katarzyna Pernal

J Chem Phys· April 2008

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The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques.
Artur F Izmaylov, Viktor N Staroverov, Gustavo E Scuseria, Ernest R Davidson, Gabriel Stoltz

J Chem Phys· February 2007

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An efficient sampling algorithm for variational Monte Carlo.
Anthony Scemama, Tony Lelièvre, Gabriel Stoltz, Eric Cancès, Michel Caffarel

J Chem Phys· September 2006

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The electronic ground-state energy problem: a new reduced density matrix approach.
Eric Cancès, Gabriel Stoltz, Mathieu Lewin

J Chem Phys· August 2006

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High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations.
Eric Cancès, François Castella, Philippe Chartier, Erwan Faou, Claude Le Bris

J Chem Phys· December 2004

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Spectral method for the time-dependent Gross-Pitaevskii equation with a harmonic trap.
Claude M Dion, Eric Cancès

Phys Rev E Stat Nonlin Soft Matter Phys· April 2003

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