Books, books chapters, survey
articles:
- E. Cancès, SCF algorithms for Hartree-Fock
electronic calculations,
in Lecture
Notes in Chemistry 74 (2000) 17-43.
- E. Cancès, 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 (North-Holland,
2003) 3-270.
- E. Cancès, C. Le Bris and Y. Maday, Méthodes mathématiques en
chimie quantique, Springer 2006.
- E. Cancès, Integral
equation approaches for continuum models, in: Continuum solvation models in Chemical
Physics, From theory to applications, B. Mennucci and R. Cammi,
eds (Wiley 2007) 29-48.
- E. Cancès, C. Le Bris and P.-L. Lions, Molecular simulation and related topics:
some open mathematical problems, Nonlinearity 21 (2008)
T165-T176.
Preprints:
- E. Cancès, R. Chakir and Y. Maday, Numerical analysis of nonlinear eigenvalue
problems, Preprint arXiv:0905.1645
- E. Cancès, R. Chakir and Y. Maday, Numerical analysis of the planewave
discretization of orbital-free and Kohn-Sham models, Part I: The
Thomas-Fermi-von Weizsäcker model, Preprint arXiv:0909.1464
Electronic
structure
of crystals:
- E Cancès, A. Deleurence and M. Lewin, A new
approach to the modeling of local defects in crystals: The reduced
Hartree-Fock case, Comm. Math. Phys. 281 (2008) 129-177.
- E. Cancès, A. Deleurence and M. Lewin, Non-perturbative embedding of local
defects in crystalline materials, J. Phys.: Condens. Matter 20
(2008) 294213.
- E. Cancès and M. Lewin, The dielectric permittivity of crystals in
the reduced Hartree-Fock approximation, Preprint:
arXiv:0903.1944, to appear in Arch. Ration. Mech. Anal.
Mathematical
analysis of some electronic structure models:
- E. Cancès and C. Le Bris, On the perturbation
methods for some
nonlinear
Quantum
Chemistry models, Math. Mod. and Meth. in App. Sci. 8 (1998)
55-94.
- E. Cancès and 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.
- X. Blanc and E. Cancès,
Nonlinear instability of density-independent orbital-free kinetic
energy
functionals, J. Chem. Phys. 122 (2005) 214106.
- E. Cancès, 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.
- E. Cancès, 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.
- A. Anantharaman and E. Cancès, Existence of minimizers for Kohn-Sham
models in quantum chemistry, Ann. Inst. Henri Poincaré
(21 June 2009 - available online).
Algorithms
for electronic structure calculations:
- E. Cancès and C. Le Bris, On the
convergence of
SCF algorithms
for the
Hartree-Fock
equations, M2AN 34 (2000) 749-774.
- E. Cancès and C. Le Bris Can we outperform the
DIIS approach
for
electronic
structure calculations?, Int. J. Quantum Chem. 79 (2000)
82-90.
- E. Cancès, SCF algorithms for Kohn-Sham models
with fractional
occupation numbers,
J. Chem. Phys. 114 (2001) 10616-16622.
- K.N. Kudin, G.E. Scuseria and E. Cancès, A
black-box
self-consistent field
convergence algorithm: one step closer, J. Chem. Phys. 116 (2002)
8255-8261.
- E. Cancès, 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.
- E. Cancès, K.N. Kudin, G.E. Scuseria and G.
Turinici, Quadratically
convergent
algorithm for fractional occupation numbers, J. Chem. Phys. 118
(2003) 5364-5368.
- E. Cancès, Galicher and M. Lewin, Computing electronic structures: A new
multiconfiguration approach for excited states, J. Comput. Phys.
212 (2006) 73-98.
- E. Cancès, M. Caffarel, T. Lelièvre, A.
Scemama and G.
Stoltz, An efficient sampling
algorithm for
Variational Monte Carlo , J. Chem. Phys. 125 (2006) 114105 .
- M. Barrault, E. Cancès, W.W. Hager and C. Le Bris, Multilevel domain decomposition for
electronic structure calculations , J. Comput. Phys. 222 (2007)
86-109.
- E. Cancès and K. Pernal, Projected gradient algorithms for
Hartree-Fock and density-matrix functional theory, J. Chem.
Phys. 128 (2008) 134108.
Optimized
effective potential:
- A. Ben Haj Yedder, E. Cancès and C. Le Bris, Mathematical remarks on the optimized
effective potential problem, Int. Diff. Eq. 17 (2004) 331-368.
- A.F. Izmaylov, V.N. Staroverov, G.E. Scuseria, E.R.
Davidson, G. Stoltz and E. Cancès, The
effective local potential method: Implementation for molecules
and relation to approximate optimized effective potential techniques,
J. Chem. Phys. 126 (2007) 084107.
- E. Cancès, G. Stoltz, V.N. Staroverov, G.E.
Scuseria, and E.R. Davidson, Local
exchange potentials for electronic structure calculations,
MathematicS In Action 2 (2009) 1-42.
Implicit
solvation models:
- E. Cancès, 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.
- B. Mennucci, E. Cancès 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.
- C. Amovilli, V. Barone, R. Cammi, E. Cancès, 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.
- E. Cancès and B. Mennucci, New applications of
integral
equation methods
for
solvation continuum models: ionic solutions and liquid crystals, J.
Math. Chem. 23 (1998) 309-326.
- E. Cancès and B. Mennucci, Analytical
derivatives for geometry
optimization
in solvation continuum models I: Theory, J. Chem. Phys. 109 (1998)
249-259.
- E. Cancès, B. Mennucci and J. Tomasi, Analytical
derivatives
for geometry
optimization in solvation continuum models II: Numerical applications,
J. Chem. Phys. 109 (1998) 260-266.
- E. Cancès, 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.
- J. Tomasi, B. Mennucci and E. Cancès, 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.
- E. Cancès and B. Mennucci, The escaped charge
problem in
solvation
continuum
models, J. Chem. Phys. 115 (2001) 6130-6135.
Localization
of electrons in molecules:
- E. Cancès, 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.
- A. Gallegos, R. Carbo-Dorca, F. Lodier, E. Cancès
and A. Savin, Maximal probability
domains in linear molecules, J. Comput. Chem. 26 (2005) 455-460.
Molecular dynamics and exploration of potential energy
surfaces:
- (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).
- (with M.-C. Marinica, F. Legoll, K. Minoukadeh and F.
Willaime) Some improvements of the
ART method for finding transition pathways on potential energy surfaces,
J. Chem. Phys. 130 (2009) 114711.
Laser
control of molecular processus:
- (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.
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.
- (with M. Belhadj, J.-F. Gerbeau and A. Mikelic) Homogenization approach to filtration
through a fibrous medium, NHM 2 (2007) 529-550.
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