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Books and review articles:
- (with M. Defranceschi, W. Kutzelnigg, C. Le Bris and Y.
Maday) Computational quantum
chemistry: a primer, in: Handbook
of numerical analysis. Volume X: special volume: computational
chemistry, Ph. Ciarlet and C. Le Bris eds (Elsevier,
2003) 3-270.
- (with C. Le Bris and Y. Maday) Méthodes mathématiques en
chimie quantique, Springer 2006.
SCF convergence:
- (with C. Le Bris) On the convergence of SCF algorithms
for the
Hartree-Fock
equations, M2AN 34 (2000) 749-774.
- (with C. Le Bris) Can we outperform the DIIS approach
for
electronic
structure calculations?, Int. J. Quantum Chem. 79 (2000)
82-90.
- SCF algorithms for Hartree-Fock electronic calculations,
in Lecture
Notes in Chemistry 74 (2000) 17-43.
- SCF algorithms for Kohn-Sham models with fractional
occupation numbers,
J. Chem. Phys. 114 (2001) 10616-16622.
- (with K. Kudin and G.E. Scuseria) A black-box
self-consistent field
convergence algorithm: one step closer, J. Chem. Phys. 116 (2002)
8255-8261.
- (with K. Kudin, G.E. Scuseria and G. Turinici) Quadratically
convergent
algorithm for fractional occupation numbers, J. Chem. Phys. 118
(2003) 5364-5368.
Miscellaneous problems related to electronic
structure calculations:
- (with C. Le Bris) On the perturbation methods for some
nonlinear
Quantum
Chemistry models, Math. Mod. and Meth. in App. Sci. 8 (1998)
55-94.
- (with C. Le Bris) On the time-dependent Hartree-Fock
equations
coupled
with a classical nuclear dynamics, Math. Mod. and Meth. in App.
Sci.
9 (1999) 963-990.
- (with C. Le Bris, Y. Maday, and G. Turinici) Towards
reduced basis
approaches
in ab initio electronic structure computations, Journal of
Scientific
Computing 17 (2002) 461-469.
- (with A. Ben Haj Yedder and C. Le Bris) Mathematical remarks on the optimized
effective potential problem, Int. Diff. Eq. 17 (2004) 331-368.
- (with R. Keriven, F. Lodier and A. Savin) How electrons guard the space: shape
optimization with probability distribution criteria, Theoret.
Chem. Acc. 111 (2004) 373-380.
- (with A. Gallegos, R. Carbo-Dorca, F. Lodier and A. Savin),
Maximal probability
domains in linear molecules, J. Comput. Chem. 26 (2005) 455-460.
- (with X. Blanc)
Nonlinear instability of density-independent orbital-free kinetic
energy
functionals, J. Chem. Phys. 122 (2005) 214106.
- (with H. Galicher and M. Lewin) Computing electronic structures: A new
multiconfiguration approach for excited states, J. Comput. Phys.
212 (2006) 73-98.
- (with B. Jourdain and T. Lelièvre) Quantum Monte Carlo simulation of
fermions. A mathematical analysis of the fixed node approximation,
Math. Mod. and Meth. in App. Sci. 16 (2006) 1403-1440.
- (with M. Lewin and G. Stoltz) A new expression of the electronic
ground-state energy: Reduced density matrices and duality, J.
Chem. Phys. 125 (2006) 064101.
- (with M. Caffarel, T. Lelièvre, A. Scemama and G.
Stoltz) An efficient sampling
algorithm for
Variational Monte Carlo
, J. Chem. Phys. 125 (2006) 114105 .
- (with M. Barrault, W.W. Hager and C. Le Bris) Multilevel domain decomposition for
electronic structure calculations , J. Comput. Phys. 222 (2007)
86-109.
- (with A.F. Izmaylov, V.N. Staroverov, G.E. Scuseria, E.R.
Davidson and G. Stoltz), The
effective local potential method: Implementation for molecules
and relation to approximate optimized effective potential techniques,
J. Chem. Phys. 126 (2007) 084107.
Continuum polarizable models:
- (with B. Mennucci and J. Tomasi) A new integral
equation formalism for
the polarizable continuum model: theoretical background and
applications
to isotropic and anisotropic dielectrics, J. Chem. Phys. 101 (1997)
10506-10517.
- (with B. Mennucci and J. Tomasi) Evaluation of solvent
effects in isotropic
and anisotropic dielectrics, and in ionic solutions with a unified
integral
equation method: theoretical bases, computational implementation and
numerical
applications, J. Phys. Chem. 107 (1997) 3032-3041.
- (with C. Amovilli, V. Barone, R. Cammi, M. Cossi, B.
Mennucci, C. S.
Pomelli
and J. Tomasi) Recent advances in the description of solvent
effects
with the polarizable continuum model, Adv. Quantum Chem. 32 (1998)
227.
- (with B. Mennucci) New applications of integral
equation methods
for
solvation continuum models: ionic solutions and liquid crystals, J.
Math. Chem. 23 (1998) 309-326.
- (with B. Mennucci) Analytical derivatives for geometry
optimization
in solvation continuum models I: Theory, J. Chem. Phys. 109 (1998)
249-259.
- (with B. Mennucci and J. Tomasi) Analytical derivatives
for geometry
optimization in solvation continuum models II: Numerical applications,
J. Chem. Phys. 109 (1998) 260-266.
- (with C. Le Bris, B. Mennucci and J. Tomasi) Integral
Equation
Methods
for Molecular Scale Calculations in the liquid phase, Math. Mod.
and
Meth. in App. Sci 9 (1999) 35-44.
- (with J. Tomasi and B. Mennucci) The IEF version of the
PCM
solvation
method: an overview of a new method addressed to study molecular
solutes
at the QM ab initio level, J. Mol. Struct. THEOCHEM 464 (1999)
211.
- (with B. Mennucci) The escaped charge problem in
solvation
continuum
models, J. Chem. Phys. 115 (2001) 6130-6135.
Control of quantum processes:
- (with C. Le Bris and M. Pilot) Optimal bilinear control
for a
Schrodinger
equation, Note aux Comptes Rendus de l'Académie des
Sciences,
Serie I, 330 (2000) 567-571.
- (with A. Ben-Haj-Yedder and C. Le Bris) Optimal laser
control of
chemical
reactions using automatic differentiation, Proceedings of Automatic
Differentiation 2000: From Simulation to Optimization,
Springer-Verlag
(2001) 203-213.
- (with A. Auger, C. Dion, A. Ben Haj Yedder, A.
Keller, C. Le
Bris
and O. Atabek) Optimal laser control of chemical reactions:
methodology
and results, Math. Mod. and Meth. in App. Sci. 12 (2002) 1281-1315.
- (with A. Ben Haj-Yedder, A. Auger, C. M. Dion, A. Keller,
C. Le Bris,
and
O. Atabek) Numerical optimization of laser fields to control
molecular
orientation, Phys. Rev. A 66 (2002) 063401.
- (with C. Dion, A. Ben Haj Yedder, C. Le Bris, A. Keller
and O.
Atabek) Optimal laser control of orientation: the kicked molecule,
Phys.
Rev. A 65 (2002) 063408.
Molecular dynamics:
- (with F. Castella, Ph. Chartier, E. Faou, C. Le Bris, F.
Legoll and G. Turinici) High order
integration formulae with error bounds for statistical average
calculations by molecular dynamics simulations, J. Chem. Phys.
121 (2004) 10346.
- (with F. Castella, Ph. Chartier, E. Faou, C. Le Bris, F.
Legoll and G. Turinici) Long-time
averaging using symplectic
solvers with application to molecular dynamics, Numer.
Math. 100 (2005) 211-232.
- (with F. Legoll and G. Stoltz)
Theoretical and numerical
comparison of some sampling methods for molecular dynamics,
Preprint IMA 2040 (2005).
Multiscale models for complex fluids :
- (with I. Catto and Y. Gati) Mathematical analysis of a nonlinear
parabolic equation arising in
the modelling of non-newtonian flows, SIAM J. Math. Anal.
37 (2005) 60-82.
- (with I. Catto, Y. Gati and C. Le Bris) A micro-macro model describing Couette
flows of concentrated suspensions, SIAM J. Multiscale Modeling
and Simulation 4 (2005) 1041 - 1058.
- (with C. Le Bris)
Convergence to equilibrium
of a multiscale model for suspensions, DCDS-B 6 (2006) 449-470.
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