A. Assion, T. Baumer, M. Bergt, T. Brixnerand, B. Kiefer et al., Control of Chemical Reactions by Feedback-Optimized Phase-Shaped Femtosecond Laser Pulses, Science, vol.282, issue.5390, pp.919-922, 1998.
DOI : 10.1126/science.282.5390.919

A. Auger, AlgorithmesévolutionnairesAlgorithmesévolutionnaires pour la chimie

. Th, D. B. Bäck, Z. Fogel, and . Michalewicz, Handbook of Evolutionary Computation, 1997.

J. M. Ball, J. E. Marsden, and M. Slemrod, Controllability for Distributed Bilinear Systems, SIAM Journal on Control and Optimization, vol.20, issue.4, pp.575-597, 1982.
DOI : 10.1137/0320042

J. F. Bonnans, J. C. Gilbert, C. Lemaréchal, and C. Sagastizabal, Optimisation Numérique : aspects théoriques et pratiques, 1997.

E. Cancès, C. L. Bris, and M. Pilot, Contrôle optimal bilinéaire sur unéuné equation de Schrödinger, Note aux Compte Rendu de l'Académie des Sciences, pp.567-571, 2000.

C. E. Dateo and H. Metiu, Numerical solution of the time???dependent Schr??dinger equation in spherical coordinates by Fourier???transform methods, The Journal of Chemical Physics, vol.95, issue.10, pp.7392-7400, 1991.
DOI : 10.1063/1.461365

C. M. Dion, Dynamique de l'alignement et de l'orientation moleculaire induite par laser. Simulations numeriques sur HCN en champ infrarouge, 1999.

C. M. Dion, A. D. Bandrauk, O. Atabek, A. Keller, H. Umeda et al., Two-frequency IR laser orientation of polar molecules. Numerical simulations for HCN, Chemical Physics Letters, vol.302, issue.3-4, pp.215-223, 1999.
DOI : 10.1016/S0009-2614(99)00123-2

C. M. Dion, A. Keller, and O. Atabek, Orienting molecules using half-cycle pulses, The European Physical Journal D, vol.14, issue.2, pp.249-255, 2001.
DOI : 10.1007/s100530170223

C. M. Dion, A. Keller, O. Atabek, and A. D. Bandrauk, Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability, Physical Review A, vol.59, issue.2, pp.1382-1391, 1999.
DOI : 10.1103/PhysRevA.59.1382

C. Faure and Y. Papegay, O?yssée User's Guide Version 1.7. Rapport Technique INRIA RT-0224, 1998.

M. D. Feit, J. A. Fleck, and A. Steiger, Solution of the Schr??dinger equation by a spectral method, Journal of Computational Physics, vol.47, issue.3, pp.412-433, 1982.
DOI : 10.1016/0021-9991(82)90091-2

B. Freidrich and D. R. Herschbach, On the possibility of orienting rotationally cooled polar molecules in an electric field, Zeitschrift f???r Physik D Atoms, Molecules and Clusters, vol.93, issue.2, pp.153-161, 1991.
DOI : 10.1007/BF01437441

A. Geist, A. Beguelin, J. Dongarra, W. Jiang, R. Manchek et al., PVM-Parallel Virtual Machine: AUsers' Guide and Tutorial for Networked Parallel Computing, Computers in Physics, vol.9, issue.6, 1994.
DOI : 10.1063/1.4823450

N. Hansen and A. Ostermeier, Convergence properties of evolution strategies with the derandomized covariance matrix adaptation : the (µ/µ I , ?)-CMA-ES

R. S. Judson and H. Rabitz, Teaching lasers to control molecules, Physical Review Letters, vol.68, issue.10, pp.1500-1503, 1992.
DOI : 10.1103/PhysRevLett.68.1500

J. J. Larsen, H. Sakai, C. P. Safvan, I. Wendt-larsen, and H. Stapelfeldt, Aligning molecules with intense nonresonant laser fields, The Journal of Chemical Physics, vol.111, issue.17, pp.7774-7781, 1999.
DOI : 10.1063/1.480112

J. J. Larsen, I. Wendt-larsen, and H. Stapelfeldt, Controlling the Branching Ratio of Photodissociation Using Aligned Molecules, Physical Review Letters, vol.83, issue.6, pp.1123-1126, 1999.
DOI : 10.1103/PhysRevLett.83.1123

M. Machholm, Postpulse alignment of molecules robust to thermal averaging, The Journal of Chemical Physics, vol.115, issue.23, pp.10724-10730, 2001.
DOI : 10.1063/1.1415438

M. Machholm and N. E. Henriksen, Field-Free Orientation of Molecules, Physical Review Letters, vol.87, issue.19, 2001.
DOI : 10.1103/PhysRevLett.87.193001

Z. Michalewicz, Genetic algorithms + data structure = evolution programs, 1999.

R. Numico, A. Keller, and O. Atabek, Laser-induced molecular alignment in dissociation dynamics, Physical Review A, vol.52, issue.2, pp.1298-1309, 1995.
DOI : 10.1103/PhysRevA.52.1298

J. Ortigoso, M. Rodríguez, M. Gupta, and B. Friedrich, Time evolution of pendular states created by the interaction of molecular polarizability with a pulsed nonresonant laser field, The Journal of Chemical Physics, vol.110, issue.8, pp.3870-3875, 1999.
DOI : 10.1063/1.478241

H. Sakai, C. P. Safvan, J. J. Larsen, K. M. Hilligsoe, K. Hald et al., Controlling the alignment of neutral molecules by a strong laser field, The Journal of Chemical Physics, vol.110, issue.21, pp.10235-10238, 1999.
DOI : 10.1063/1.478039

M. Sefrioui, Algorithmes Evolutionnaires pour le calcul scientifique Application la mécanique des fluides et l'´ electromagnetisme, 1998.

P. Tropics and -. Sophia-antipolis, Tapenade : On-line automatic differentiation engine

G. Turinici, Controlabilité exacte de la population desétatsdesétats propres dans les systèmes quantiques bilinéaires, Note aux Compte Rendu de l'Académie des Sciences, pp.327-332, 2000.

G. Turinici and H. Rabitz, Quantum wavefunction controllability, Chemical Physics, vol.267, issue.1-3, pp.1-9, 2001.
DOI : 10.1016/S0301-0104(01)00216-6

URL : https://hal.archives-ouvertes.fr/hal-00798318

G. Turinici and H. Rabitz, Wavefunction controllability in quantum systems, 2001.
URL : https://hal.archives-ouvertes.fr/hal-00798318

D. J. Wales and J. P. Doye, Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms, The Journal of Physical Chemistry A, vol.101, issue.28
DOI : 10.1021/jp970984n

A. Ben-haj-yedder, MyGa : a Genetic Algorithm in Fortran

A. B. Haj-yedder, E. Cancès, and C. L. Bris, Optimal laser control of chemical reactions using automatic differentiation, Proceedings of Automatic Differentiation 2000 : From Simulation to Optimization, pp.203-213, 2001.

L. David and . Carroll, FORTRAN genetic algorithm driver, 1999.

C. Dion, Dynamique de L'alignement et de L'orientation Moleculair'e Induite Par Laser. Simulations Numériques sur HCN En Champ Infrarouge, 1999.

C. Faure and U. Naumann, Minimizing the tape size Automatic Differentiation : From Simulation to Optimization, Computer and Information Science, vol.34, pp.293-298, 2001.

C. Faure and Y. Papegay, Odyssée User's Guide. Version 1.7. Rapport technique RT?0224 See http://www.inria.fr/RRRT/RT-0224, 1998.

C. L. Bris, Control theory applied to quantum chemistry: some tracks, International Conference on Control of Systems Governed by PDEs, pp.77-94, 1999.
DOI : 10.1051/proc:2000006

H. Zhang and H. A. Rabitz, Robust optimal control of quantum molecular systems in the presence of disturbances and uncertainties, Physical Review A, vol.49, issue.4, pp.2241-2254, 1994.
DOI : 10.1103/PhysRevA.49.2241

]. A. Assion, T. Baumer, M. Bergt, T. Brixnerand, B. Kiefer et al., Control of Chemical Reactions by Feedback-Optimized Phase-Shaped Femtosecond Laser Pulses, Science, vol.282, issue.5390, pp.919-922, 1998.
DOI : 10.1126/science.282.5390.919

A. Auger, C. M. Dion, A. Ben-haj-yedder, E. Cancès, A. Keller et al., Numerical optimization of laser fields to control molecular orientation

. Th, D. B. Bäck, Z. Fogel, and . Michalewicz, Handbook of Evolutionary Computation, 1997.

J. M. Ball, J. E. Marsden, and M. Slemrod, Controllability for Distributed Bilinear Systems, SIAM Journal on Control and Optimization, vol.20, issue.4, pp.575-597, 1982.
DOI : 10.1137/0320042

URL : http://authors.library.caltech.edu/4635/1/BALsiamjco82.pdf

J. F. Bonnans, J. C. Gilbert, C. Lemaréchal, and C. Sagastizabal, Optimisation Numérique : aspects théoriques et pratiques, 1997.

C. and L. Bris, Control theory applied to quantum chemistry: some tracks, International Conference on Control of Systems Governed by PDEs, pp.77-94, 1999.
DOI : 10.1051/proc:2000006

C. and L. Bris, Probl??matiques num??riques pour la simulation mol??culaire, Actes du 32ème Congrès national d'analyse numérique ESAIM : Proceedings, 2000.
DOI : 10.1051/proc:2002034

P. Brumer and M. Shapiro, Control of unimolecular reactions using coherent light, Chemical Physics Letters, vol.126, issue.6, pp.541-546, 1986.
DOI : 10.1016/S0009-2614(86)80171-3

P. Brumer and M. Shapiro, Laser Control of Chemical Reactions, Scientific American, vol.272, issue.3, pp.34-39, 1995.
DOI : 10.1038/scientificamerican0395-56

E. Cancès, C. L. Bris, and M. Pilot, Contrôle optimal bilinéaire sur unéuné equation de Schrödinger, Note aux Compte Rendu de l'Académie des Sciences, pp.567-571, 2000.

S. Chelkowski, M. Zamojski, and A. D. Bandrauk, using two-color intense laser pulses, Physical Review A, vol.63, issue.2, p.23409, 2001.
DOI : 10.1103/PhysRevA.63.023409

C. E. Dateo and H. Metiu, Numerical solution of the time???dependent Schr??dinger equation in spherical coordinates by Fourier???transform methods, The Journal of Chemical Physics, vol.95, issue.10, pp.7392-7400, 1991.
DOI : 10.1063/1.461365

C. M. Dion, A. D. Bandrauk, O. Atabek, A. Keller, H. Umeda et al., Two-frequency IR laser orientation of polar molecules. Numerical simulations for HCN, Chemical Physics Letters, vol.302, issue.3-4, pp.215-223, 1999.
DOI : 10.1016/S0009-2614(99)00123-2

C. M. Dion, A. Keller, and O. Atabek, Orienting molecules using half-cycle pulses, The European Physical Journal D, vol.14, issue.2, pp.249-255, 2001.
DOI : 10.1007/s100530170223

C. M. Dion, A. Keller, O. Atabek, and A. D. Bandrauk, Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability, Physical Review A, vol.59, issue.2, pp.1382-1391, 1999.
DOI : 10.1103/PhysRevA.59.1382

C. M. Dion, A. Ben-haj-yedder, E. Cancès, A. Keller, C. L. Bris et al., Optimal laser control of orientation: The kicked molecule, Physical Review A, vol.65, issue.6
DOI : 10.1103/PhysRevA.65.063408

C. Faure and Y. Papegay, O?yssée User's Guide Version 1.7. Rapport Technique INRIA RT-0224, 1998.

M. D. Feit, J. A. Fleck, and A. Steiger, Solution of the Schr??dinger equation by a spectral method, Journal of Computational Physics, vol.47, issue.3, pp.412-433, 1982.
DOI : 10.1016/0021-9991(82)90091-2

B. Freidrich and D. R. Herschbach, On the possibility of orienting rotationally cooled polar molecules in an electric field, Zeitschrift f???r Physik D Atoms, Molecules and Clusters, vol.93, issue.2, pp.153-161, 1991.
DOI : 10.1007/BF01437441

N. E. Henriksen, Molecular alignment and orientation in short pulse laser fields, Chemical Physics Letters, vol.312, issue.2-4, pp.196-202, 1999.
DOI : 10.1016/S0009-2614(99)00977-X

K. Hoki and Y. Fujimura, Quantum control of alignment and orientation of molecules by optimized laser pulses, Chemical Physics, vol.267, issue.1-3, pp.187-193, 2001.
DOI : 10.1016/S0301-0104(01)00255-5

R. S. Judson, K. K. Lehmann, H. Rabitz, and W. S. Warren, Optimal design of external fields for controlling molecular motion: application to rotation, Journal of Molecular Structure, vol.223, pp.425-456, 1990.
DOI : 10.1016/0022-2860(90)80485-3

R. S. Judson and H. Rabitz, Teaching lasers to control molecules, Physical Review Letters, vol.68, issue.10, pp.1500-1503, 1992.
DOI : 10.1103/PhysRevLett.68.1500

T. Kanai and H. Sakai, Numerical simulations of molecular orientation using strong, nonresonant, two-color laser fields, The Journal of Chemical Physics, vol.115, issue.12, pp.5492-5497, 2001.
DOI : 10.1063/1.1398311

J. J. Larsen, I. Wendt-larsen, and H. Stapelfeldt, Controlling the Branching Ratio of Photodissociation Using Aligned Molecules, Physical Review Letters, vol.83, issue.6, pp.1123-1126, 1999.
DOI : 10.1103/PhysRevLett.83.1123

Z. Michalewicz, Genetic algorithms + data structure = evolution programs, 1999.

R. Numico, A. Keller, and O. Atabek, Laser-induced molecular alignment in dissociation dynamics, Physical Review A, vol.52, issue.2, pp.1298-1309, 1995.
DOI : 10.1103/PhysRevA.52.1298

H. P. Schwefel, Numerical Optimization of Computer Models, 1981.

P. Tournois, D. Hulin, F. Amiranoff, G. Mourou, and D. Kaplan, Les implusions lasers ultra-brèves, 1998.

G. Turinici, Controlabilité exacte de la population desétatsdesétats propres dans les systèmes quantiques bilinéaires, Note aux Compte Rendu de l'Académie des Sciences, pp.327-332, 2000.

G. Turinici and H. Rabitz, Quantum wavefunction controllability, Chemical Physics, vol.267, issue.1-3, pp.1-9, 2001.
DOI : 10.1016/S0301-0104(01)00216-6

URL : https://hal.archives-ouvertes.fr/hal-00798318

G. Turinici and H. Rabitz, Wavefunction controllability in quantum systems, 2001.
URL : https://hal.archives-ouvertes.fr/hal-00798318

A. B. Haj-yedder, E. Cancès, and C. L. Bris, Optimal laser control of chemical reactions using automatic differentiation, Proceedings of Automatic Differentiation 2000 : From Simulation to Optimization, pp.203-213, 2001.

W. Zhu and H. Rabitz, A rapid monotonically convergent iteration algorithm for quantum optimal control over the expectation value of a positive definite operator, The Journal of Chemical Physics, vol.109, issue.2, pp.385-391, 1998.
DOI : 10.1063/1.476575

H. J. Loesch and A. Remscheid, Brute force in molecular reaction dynamics: A novel technique for measuring steric effects, The Journal of Chemical Physics, vol.93, issue.7, p.4779, 1990.
DOI : 10.1063/1.458668

F. J. Aoiz, B. Friedrich, V. J. Herrero, V. S. Rábanos, and J. E. Verdasco, Effect of pendular orientation on the reactivity of H + DCl: a quasiclassical trajectory study, Chemical Physics Letters, vol.289, issue.1-2, p.132, 1998.
DOI : 10.1016/S0009-2614(98)00388-1

T. Seideman, Molecular optics in an intense laser field: A route to nanoscale material design, Physical Review A, vol.56, issue.1, p.17, 1997.
DOI : 10.1103/PhysRevA.56.R17

M. G. Tenner, E. W. Kuipers, A. W. Kleyn, and S. Stolte, Direct inelastic scattering of oriented NO from Ag(111) and Pt(111), The Journal of Chemical Physics, vol.94, issue.7, p.5197, 1991.
DOI : 10.1063/1.460556

H. Stapelfeldt, H. Sakai, E. Constant, and P. B. Corkum, Deflection of Neutral Molecules using the Nonresonant Dipole Force, Physical Review Letters, vol.79, issue.15, p.2787, 1997.
DOI : 10.1103/PhysRevLett.79.2787

M. J. Vrakking and S. Stolte, Coherent control of molecular orientation, Chemical Physics Letters, vol.271, issue.4-6, p.209, 1997.
DOI : 10.1016/S0009-2614(97)00436-3

C. M. Dion, A. D. Bandrauk, O. Atabek, A. Keller, H. Umeda et al., Two-frequency IR laser orientation of polar molecules. Numerical simulations for HCN, Chemical Physics Letters, vol.302, issue.3-4, p.215, 1999.
DOI : 10.1016/S0009-2614(99)00123-2

C. M. Dion, A. Keller, and O. Atabek, Orienting molecules using half-cycle pulses, The European Physical Journal D, vol.14, issue.2, p.249, 2001.
DOI : 10.1007/s100530170223

E. Charron, A. Giusti-suzor, and F. H. Mies, Fragment angular distribution in one- and two-color photodissociation by strong laser fields, Physical Review A, vol.49, issue.2, p.641, 1994.
DOI : 10.1103/PhysRevA.49.R641

M. Machholm and N. E. Henriksen, Two-pulse laser control for selective photofragment orientation, The Journal of Chemical Physics, vol.111, issue.7, p.3051, 1999.
DOI : 10.1063/1.479585

Z. Michalewicz, Genetic Algorithms + Data Structures = Evolution Programs, 1996.

M. D. Feit, J. A. Fleck, J. , and A. Steiger, Solution of the Schr??dinger equation by a spectral method, Journal of Computational Physics, vol.47, issue.3, p.412, 1982.
DOI : 10.1016/0021-9991(82)90091-2

C. E. Dateo and H. Metiu, Numerical solution of the time???dependent Schr??dinger equation in spherical coordinates by Fourier???transform methods, The Journal of Chemical Physics, vol.95, issue.10, p.7392, 1991.
DOI : 10.1063/1.461365

R. Numico, A. Keller, and O. Atabek, Laser-induced molecular alignment in dissociation dynamics, Physical Review A, vol.52, issue.2, p.1298, 1995.
DOI : 10.1103/PhysRevA.52.1298

C. M. Dion, A. Keller, O. Atabek, and A. D. Bandrauk, Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability, Physical Review A, vol.59, issue.2, p.1382, 1999.
DOI : 10.1103/PhysRevA.59.1382

T. Seideman, Rotational excitation and molecular alignment in intense laser fields, The Journal of Chemical Physics, vol.103, issue.18, p.7887, 1995.
DOI : 10.1063/1.470206

J. H. Posthumus, J. Plumridge, M. K. Thomas, K. Codling, L. J. Frasinski et al., Dynamic and geometric laser-induced alignment of molecules in intense laser fields, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.31, issue.13, p.553, 1998.
DOI : 10.1088/0953-4075/31/13/002

J. H. Posthumus, J. Plumridge, L. J. Frasinski, K. Codling, A. J. Langley et al., Double-pulse measurements of laser-induced alignment of molecules, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.31, issue.24, p.985, 1998.
DOI : 10.1088/0953-4075/31/24/003

C. Ellert and P. B. Corkum, Disentangling molecular alignment and enhanced ionization in intense laser fields, Physical Review A, vol.59, issue.5, p.3170, 1999.
DOI : 10.1103/PhysRevA.59.R3170

J. Ortigoso, M. Rodríguez, M. Gupta, and B. Friedrich, Time evolution of pendular states created by the interaction of molecular polarizability with a pulsed nonresonant laser field, The Journal of Chemical Physics, vol.110, issue.8, p.3870, 1999.
DOI : 10.1063/1.478241

M. Machholm, Postpulse alignment of molecules robust to thermal averaging, The Journal of Chemical Physics, vol.115, issue.23, p.10724, 2001.
DOI : 10.1063/1.1415438

]. K. Kramer and R. B. Bernstein, Focusing and Orientation of Symmetric???Top Molecules with the Electric Six???Pole Field, The Journal of Chemical Physics, vol.42, issue.2, p.767, 1965.
DOI : 10.1063/1.1696004

T. D. Hain, R. M. Moision, and T. J. Curtiss, Hexapole state-selection and orientation of asymmetric top molecules: CH2F2, The Journal of Chemical Physics, vol.111, issue.15, p.6797, 1999.
DOI : 10.1063/1.480043

H. J. Loesch and A. Remscheid, Brute force in molecular reaction dynamics: A novel technique for measuring steric effects, The Journal of Chemical Physics, vol.93, issue.7, p.4779, 1990.
DOI : 10.1063/1.458668

M. G. Tenner, E. W. Kuipers, A. W. Kleyn, and S. Stolte, Direct inelastic scattering of oriented NO from Ag(111) and Pt(111), The Journal of Chemical Physics, vol.94, issue.7, p.5197, 1991.
DOI : 10.1063/1.460556

E. Charron, A. Giusti-suzor, and F. H. Mies, Fragment angular distribution in one- and two-color photodissociation by strong laser fields, Physical Review A, vol.49, issue.2, p.641, 1994.
DOI : 10.1103/PhysRevA.49.R641

H. Stapelfeldt, H. Sakai, E. Constant, and P. B. Corkum, Deflection of Neutral Molecules using the Nonresonant Dipole Force, Physical Review Letters, vol.79, issue.15, p.2787, 1997.
DOI : 10.1103/PhysRevLett.79.2787

T. Seideman, Molecular optics in an intense laser field: A route to nanoscale material design, Physical Review A, vol.56, issue.1, p.17, 1997.
DOI : 10.1103/PhysRevA.56.R17

B. K. Dey, M. Shapiro, and P. Brumer, Coherently Controlled Nanoscale Molecular Deposition, Physical Review Letters, vol.85, issue.15, p.3125, 2000.
DOI : 10.1103/PhysRevLett.85.3125

M. D. Poulsen, E. Skovsen, and H. Stapelfeldt, Photodissociation of laser aligned iodobenzene: Towards selective photoexcitation, The Journal of Chemical Physics, vol.117, issue.5, p.2097, 2002.
DOI : 10.1063/1.1489901

B. Friedrich and D. Herschbach, Alignment and Trapping of Molecules in Intense Laser Fields, Physical Review Letters, vol.74, issue.23, p.4623, 1995.
DOI : 10.1103/PhysRevLett.74.4623

A. Keller, C. M. Dion, and O. Atabek, Laser-induced molecular rotational dynamics: A high-frequency Floquet approach, Physical Review A, vol.61, issue.2, p.23409, 2000.
DOI : 10.1103/PhysRevA.61.023409

C. M. Dion, A. Keller, O. Atabek, and A. D. Bandrauk, Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability, Physical Review A, vol.59, issue.2, p.1382, 1999.
DOI : 10.1103/PhysRevA.59.1382

D. Normand, L. A. Lompré, and C. Cornaggia, Laser-induced molecular alignment probed by a double-pulse experiment, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.25, issue.20, p.497, 1992.
DOI : 10.1088/0953-4075/25/20/001

J. H. Posthumus, J. Plumridge, L. J. Frasinski, K. Codling, A. J. Langley et al., Double-pulse measurements of laser-induced alignment of molecules, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.31, issue.24, p.985, 1998.
DOI : 10.1088/0953-4075/31/24/003

C. Ellert and P. B. Corkum, Disentangling molecular alignment and enhanced ionization in intense laser fields, Physical Review A, vol.59, issue.5, p.3170, 1999.
DOI : 10.1103/PhysRevA.59.R3170

S. Banerjee, G. R. Kumar, and D. Mathur, in intense laser fields of picosecond and femtosecond duration, Physical Review A, vol.60, issue.5, p.3369, 1999.
DOI : 10.1103/PhysRevA.60.R3369

H. Sakai, C. P. Safvan, J. J. Larsen, K. M. Hilligs-e, K. Hald et al., Controlling the alignment of neutral molecules by a strong laser field, The Journal of Chemical Physics, vol.110, issue.21, p.10235, 1999.
DOI : 10.1063/1.478039

K. Hoshina, K. Yamanouchi, T. Ohshima, Y. Ose, and H. Todokoro, Direct observation of molecular alignment in an intense laser field by pulsed gas electron diffraction I: observation of anisotropic diffraction image, Chemical Physics Letters, vol.353, issue.1-2, p.27, 2002.
DOI : 10.1016/S0009-2614(01)01460-9

M. J. Vrakking and S. Stolte, Coherent control of molecular orientation, Chemical Physics Letters, vol.271, issue.4-6, p.209, 1997.
DOI : 10.1016/S0009-2614(97)00436-3

C. M. Dion, A. D. Bandrauk, O. Atabek, A. Keller, H. Umeda et al., Two-frequency IR laser orientation of polar molecules. Numerical simulations for HCN, Chemical Physics Letters, vol.302, issue.3-4, p.215, 1999.
DOI : 10.1016/S0009-2614(99)00123-2

D. You, R. R. Jones, P. H. Bucksbaum, and D. R. Dykaar, Generation of high-power sub-single-cycle 500-fs electromagnetic pulses, Optics Letters, vol.18, issue.4, p.290, 1993.
DOI : 10.1364/OL.18.000290

C. M. Dion, A. Keller, and O. Atabek, Orienting molecules using half-cycle pulses, The European Physical Journal D, vol.14, issue.2, p.249, 2001.
DOI : 10.1007/s100530170223

Z. Michalewicz, Genetic Algorithms + Data Structures = Evolution Programs, 1996.

C. M. Dion, A. B. Haj-yedder, E. Cancès, C. L. Bris, A. Keller et al., Optimal laser control of orientation: The kicked molecule, Physical Review A, vol.65, issue.6, p.63408, 2002.
DOI : 10.1103/PhysRevA.65.063408

T. Seideman, Revival Structure of Aligned Rotational Wave Packets, Physical Review Letters, vol.83, issue.24, p.4971, 1999.
DOI : 10.1103/PhysRevLett.83.4971

T. Kanai and H. Sakai, Numerical simulations of molecular orientation using strong, nonresonant, two-color laser fields, The Journal of Chemical Physics, vol.115, issue.12, p.5492, 2001.
DOI : 10.1063/1.1398311

S. Guérin, L. P. Yatsenko, H. R. Jauslin, O. Faucher, and B. Lavorel, Orientation of Polar Molecules by Laser Induced Adiabatic Passage, Physical Review Letters, vol.88, issue.23, p.233601, 2002.
DOI : 10.1103/PhysRevLett.88.233601

J. Ortigoso, M. Rodríguez, M. Gupta, and B. Friedrich, Time evolution of pendular states created by the interaction of molecular polarizability with a pulsed nonresonant laser field, The Journal of Chemical Physics, vol.110, issue.8, p.3870, 1999.
DOI : 10.1063/1.478241

J. T. Bahns, P. L. Gould, and W. C. Stwalley, Formation of Cold (T ??? 1 K) Molecules, Adv. At. Mol. Opt. Phys, vol.42, p.171, 2000.
DOI : 10.1016/S1049-250X(08)60187-1

A. Auger, A. B. Haj-yedder, E. Cancès, C. Le-bris, C. M. Dion et al., OPTIMAL LASER CONTROL OF MOLECULAR SYSTEMS: METHODOLOGY AND RESULTS, Mathematical Models and Methods in Applied Sciences, vol.12, issue.09, p.1281, 2002.
DOI : 10.1142/S0218202502002136

M. R. Fetterman, D. Goswami, D. Keusters, W. Yang, J. Rhee et al., Ultrafast pulse shaping: amplification and characterization, Optics Express, vol.3, issue.10, p.366, 1998.
DOI : 10.1364/OE.3.000366.m001

E. Zeek, K. Maginnis, S. Backus, U. Russek, M. Murnane et al., Pulse compression by use of deformable mirrors, Optics Letters, vol.24, issue.7, p.493, 1999.
DOI : 10.1364/OL.24.000493

T. Brixner, A. Oehrlein, M. Strehle, and G. Gerber, Feedback-controlled femtosecond pulse shaping, Applied Physics B, vol.70, issue.S1, p.119, 2000.
DOI : 10.1007/s003400000270

A. B. Haj-yedder, Automatic Differentiation of Algorithms : From Simulation to Optimization, 2002.

J. C. Pinheiro, M. Trsic, and A. B. Da-silva, Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules, Journal of Molecular Structure: THEOCHEM, vol.539, issue.1-3, p.29, 2001.
DOI : 10.1016/S0166-1280(00)00769-7

M. Machholm, Postpulse alignment of molecules robust to thermal averaging, The Journal of Chemical Physics, vol.115, issue.23, p.10724, 2001.
DOI : 10.1063/1.1415438

T. Seideman, On the dynamics of rotationally broad, spatially aligned wave packets, The Journal of Chemical Physics, vol.115, issue.13, p.5965, 2001.
DOI : 10.1063/1.1400131

J. Kim, J. Yuan, W. Liu, and C. H. Nam, Nonspreading wave packets of diatomic molecules:??????Generation and control, Physical Review A, vol.63, issue.4, p.43420, 2001.
DOI : 10.1103/PhysRevA.63.043420

J. J. Larsen, K. Hald, N. Bjerre, H. Stapelfeldt, and T. Seideman, Three Dimensional Alignment of Molecules Using Elliptically Polarized Laser Fields, Physical Review Letters, vol.85, issue.12, p.2470, 2000.
DOI : 10.1103/PhysRevLett.85.2470

A. and D. J. Tildesley, Computer Simulation of Liquids, 1996.

A. Auger, C. M. Dion, A. Ben-haj-yedder, E. Cancès, A. Keller et al., OPTIMAL LASER CONTROL OF MOLECULAR SYSTEMS: METHODOLOGY AND RESULTS, M3AS : to appear
DOI : 10.1142/S0218202502002136

E. Cancès, C. L. Bris, and M. Pilot, Contrôle optimal bilinéaire sur unéuné equation de Schrödinger, Note aux Compte Rendu de l'Académie des Sciences, Série 1, pp.567-571, 2000.

C. E. Dateo and H. Metiu, Numerical solution of the time???dependent Schr??dinger equation in spherical coordinates by Fourier???transform methods, The Journal of Chemical Physics, vol.95, issue.10, pp.7392-7400, 1991.
DOI : 10.1063/1.461365

C. M. Dion, Dynamique de l'alignement et de l'orientation moleculaire induite par laser. Simulations numeriques sur HCN en champ infrarouge, 1999.

C. M. Dion, A. Keller, and O. Atabek, Orienting molecules using half-cycle pulses, The European Physical Journal D, vol.14, issue.2, pp.249-255, 2001.
DOI : 10.1007/s100530170223

C. M. Dion, A. Keller, O. Atabek, and A. D. Bandrauk, Laser-induced alignment dynamics of HCN: Roles of the permanent dipole moment and the polarizability, Physical Review A, vol.59, issue.2, pp.1382-1391, 1999.
DOI : 10.1103/PhysRevA.59.1382

C. M. Dion, A. Ben-haj-yedder, E. Cancès, A. Keller, C. L. Bris et al., Optimal laser control of orientation: The kicked molecule, Physical Review A, vol.65, issue.6
DOI : 10.1103/PhysRevA.65.063408

C. Faure and Y. Papegay, O?yssée User's Guide Version 1.7. Rapport Technique INRIA RT-0224, 1998.

M. D. Feit, J. A. Fleck, and A. Steiger, Solution of the Schr??dinger equation by a spectral method, Journal of Computational Physics, vol.47, issue.3, pp.412-433, 1982.
DOI : 10.1016/0021-9991(82)90091-2

B. Freidrich and D. R. Herschbach, On the possibility of orienting rotationally cooled polar molecules in an electric field, Zeitschrift f???r Physik D Atoms, Molecules and Clusters, vol.93, issue.2, pp.153-161, 1991.
DOI : 10.1007/BF01437441

M. Machholm, Postpulse alignment of molecules robust to thermal averaging, The Journal of Chemical Physics, vol.115, issue.23, pp.10724-10730, 2001.
DOI : 10.1063/1.1415438

M. Machholm and N. E. Henriksen, Field-Free Orientation of Molecules, Physical Review Letters, vol.87, issue.19, 2001.
DOI : 10.1103/PhysRevLett.87.193001

R. Numico, A. Keller, and O. Atabek, Laser-induced molecular alignment in dissociation dynamics, Physical Review A, vol.52, issue.2, pp.1298-1309, 1995.
DOI : 10.1103/PhysRevA.52.1298

J. Ortigoso, M. Rodríguez, M. Gupta, and B. Friedrich, Time evolution of pendular states created by the interaction of molecular polarizability with a pulsed nonresonant laser field, The Journal of Chemical Physics, vol.110, issue.8, pp.3870-3875, 1999.
DOI : 10.1063/1.478241

G. Turinici, Controlabilité exacte de la population desétatsdesétats propres dans les systèmes quantiques bilinéaires, Note aux Comptes Rendus de l'Académie des Sciences, pp.327-332, 2000.
DOI : 10.1016/s0764-4442(00)00152-x

URL : https://hal.archives-ouvertes.fr/hal-00536515/document

G. Turinici and H. Rabitz, Quantum wavefunction controllability, Chemical Physics, vol.267, issue.1-3, pp.1-9, 2001.
DOI : 10.1016/S0301-0104(01)00216-6

URL : https://hal.archives-ouvertes.fr/hal-00798318

G. Turinici and H. Rabitz, Wavefunction controllability in quantum systems, 2001.
URL : https://hal.archives-ouvertes.fr/hal-00798318

A. B. Haj-yedder, E. Cancès, and C. L. Bris, Optimal laser control of chemical reactions using automatic differentiation, Proceedings of Automatic Differentiation 2000 : From Simulation to Optimization, pp.203-213, 2001.

P. Antoine, A. L. Huillier, and M. Lewenstein, Attosecond Pulse Trains Using High???Order Harmonics, Physical Review Letters, vol.77, issue.7, p.1234, 1996.
DOI : 10.1103/PhysRevLett.77.1234

J. N. Bardsley, A. Szöke, and M. Comella, Multiphoton ionisation from a short-range potential by short-pulse lasers, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, issue.23, pp.3899-3916, 1988.
DOI : 10.1088/0953-4075/21/23/010

R. Bartels, S. Backus, I. Christov, H. Kapteyn, and M. Murnane, Attosecond time-scale feedback control of coherent X-ray generation, Chemical Physics, vol.267, issue.1-3, pp.1-3277, 2001.
DOI : 10.1016/S0301-0104(01)00213-0

K. Burnett, V. C. Reed, J. Cooper, and P. L. Knight, Calculation of the background emitted during high-harmonic generation, Physical Review A, vol.45, issue.5, pp.3347-3349, 1992.
DOI : 10.1103/PhysRevA.45.3347

X. Chu and S. I. Chu, Optimization of high-order harmonic generation by genetic algorithm and wavelet time-frequency analysis of quantum dipole emission, Physical Review A, vol.64, issue.2, 2001.
DOI : 10.1103/PhysRevA.64.021403

M. D. Feit and J. A. Fleck, Wave packet dynamics and chaos in the H??non???Heiles system, The Journal of Chemical Physics, vol.80, issue.6, pp.2578-2584, 1984.
DOI : 10.1063/1.447051

M. D. Feit, J. A. Fleck, and A. Steiger, Solution of the Schr??dinger equation by a spectral method, Journal of Computational Physics, vol.47, issue.3, pp.412-433, 1982.
DOI : 10.1016/0021-9991(82)90091-2

J. Javanainen, J. H. Eberly, and Q. Su, Numerical simulations of multiphoton ionization and above-threshold electron spectra, Physical Review A, vol.38, issue.7, p.3430, 1988.
DOI : 10.1103/PhysRevA.38.3430

L. Roos, M. B. Gaarde, and A. L. Huillier, Tailoring harmonic radiation to different applications using a genetic algorithm, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.34, issue.24, p.5041, 2001.
DOI : 10.1088/0953-4075/34/24/307

P. Salì-eres, P. Antoine, A. De-bohan, and M. Lewenstein, Temporal and Spectral Tailoring of High-Order Harmonics, Physical Review Letters, vol.81, issue.25, p.5544, 1998.
DOI : 10.1103/PhysRevLett.81.5544

T. Zuo, A. D. Bandrauk, M. Ivanov, and P. B. Corkum, Control of high-order harmonic generation in strong laser fields, Physical Review A, vol.51, issue.5, pp.3991-3998, 1995.
DOI : 10.1103/PhysRevA.51.3991

T. Zuo, S. Chelkowski, and A. D. Bandrauk, molecular ion in intense laser fields, Physical Review A, vol.48, issue.5, pp.3837-3844, 1993.
DOI : 10.1103/PhysRevA.48.3837

A. Ben-haj-yedder, MyGa : a Genetic Algorithm in Fortran

B. Hartke, Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm, Chemical Physics Letters, vol.240, issue.5-6, pp.560-565, 1995.
DOI : 10.1016/0009-2614(95)00587-T

X. Blanc and C. L. Bris, Periodicity of the infinite-volume ground state of a one-dimensional quantum model, Nonlinear Analysis: Theory, Methods & Applications, vol.48, issue.6, pp.791-803, 2002.
DOI : 10.1016/S0362-546X(00)00215-7

X. Blanc, C. L. Bris, and P. , Lions, From molecular models to continuum mechanics, Archive for Rational Mechanics and Analysis, pp.341-381, 2002.

J. F. Bonnans, J. C. Gilbert, C. Lemaréchal, and C. Sagastizabal, Numerical Optimization : Theoretical and Practical Aspects, 2000.
DOI : 10.1007/978-3-662-05078-1

D. M. Deaven, N. Tit, J. R. Morris, and K. M. Ho, Structural optimization of Lennard-Jones clusters by a genetic algorithm, Chemical Physics Letters, vol.256, issue.1-2, pp.195-200, 1996.
DOI : 10.1016/0009-2614(96)00406-X

P. Engel, Geometric crystallography. An axiomatic introduction to crystallography, R, 1942.

C. A. Floudas, P. M. Pardalos, C. S. Adjiman, W. R. Esposito, Z. H. Gumus et al., Schweiger Handbook of Test Problems in Local and Global Optimization, 1999.

C. S. Gardner and C. Radin, The infinite-volume ground state of the Lennard-Jones potential, Journal of Statistical Physics, vol.20, issue.6, pp.719-724, 1979.
DOI : 10.1007/BF01009521

J. Gu and B. Du, A Multispace Search Algorithm for Molecular Energy Minimization, in Discrete Mathematics and Theoretical Computer Science : Global Minimization of Nonconvex Energy Functions, pp.65-87, 1995.

R. Heitman and C. Radin, The ground state for sticky disks, Journal of Statistical Physics, vol.29, issue.3, pp.281-287, 1980.
DOI : 10.1007/BF01014644

M. R. Hoare, Structure and Dynamics of Simple Microclusters, Advan. Chem. Phys, vol.40, p.49, 1979.
DOI : 10.1002/9780470142592.ch2

J. E. Lennard-jones and P. A. Taylor, Some Theoretical Calculations of the Physical Properties of Certain Crystals, Proc. Roy. Soc. London Series A 106, p.476, 1925.
DOI : 10.1098/rspa.1925.0139

E. H. Lieb and &. B. Simon, The Thomas-Fermi theory of atoms, molecules and solids, Advances in Mathematics, vol.23, issue.1, pp.22-116, 1977.
DOI : 10.1016/0001-8708(77)90108-6

M. Locatelli and F. Schoen, Fast Global Optimization of Difficult Lennard-Jones Clusters, Computational Optimization and Applications, vol.21, issue.1, pp.55-70, 2002.
DOI : 10.1023/A:1013596313166

B. R. Nijboer and W. J. Ventevogel, On the configuration of systems of interacting particles with minimum potential energy per particle, p.274, 1979.

B. R. Nijboer and W. J. Ventevogel, On the configuration of systems of interacting particles with minimum potential energy per particle, p.569, 1979.

R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, 1989.
DOI : 10.1007/978-94-009-9027-2_2

C. Radin, Classical ground states in one dimension, Journal of Statistical Physics, vol.13, issue.1-2, p.109, 1983.
DOI : 10.1007/BF01017368

C. Radin, The ground state for soft disks, Journal of Statistical Physics, vol.29, issue.2, p.365, 1981.
DOI : 10.1007/BF01013177

C. Radin, LOW TEMPERATURE AND THE ORIGIN OF CRYSTALLINE SYMMETRY, International Journal of Modern Physics B, vol.01, issue.05n06, pp.1157-1191, 1987.
DOI : 10.1142/S0217979287001675

C. Radin and L. S. Schulmann, Periodicity of Classical Ground States, Physical Review Letters, vol.51, issue.8, pp.621-622, 1983.
DOI : 10.1103/PhysRevLett.51.621

M. S. Stave and A. E. De-pristo, ???23, The Journal of Chemical Physics, vol.97, issue.5, pp.3386-3398, 1997.
DOI : 10.1063/1.462975

D. J. Wales and J. P. Doye, Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms, The Journal of Physical Chemistry A, vol.101, issue.28, pp.5111-5116, 1997.
DOI : 10.1021/jp970984n

D. J. Wales, L. J. Munro, and J. P. Doye, What can calculations employing empirical potentials teach us about bare transition-metal clusters?, Journal of the Chemical Society, Dalton Transactions, issue.5, pp.611-624, 1996.
DOI : 10.1039/dt9960000611

G. L. Xue, Minimum inter-particle distance at global minimizers of Lennard-Jones clusters, Journal of Global Optimization, vol.11, issue.1, pp.83-90, 1997.
DOI : 10.1023/A:1008284629099

]. E. Cancès, Computational quantum chemistry : a primer Computational chemistry, a special volume of the Handbook of Numerical Analysis, Ph. G. Ciarlet, 2003.

T. Grabo, T. Kreibich, S. Kurth, and E. K. Gross, Orbital functionals in density functional theory : the optimized effective potential method

A. Ed, Strong Coulomb correlations in electronic structure calculations : beyond the Local Density Approximation, Gordon and Breach, pp.203-311, 2000.

J. B. Krieger, Y. Li, and G. J. Iafrate, Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory, Physical Review A, vol.45, issue.1, pp.101-126, 1992.
DOI : 10.1103/PhysRevA.45.101

M. Reed and B. Simon, Methods of modern mathematical physics. IV. Analysis of operators, 1978.

J. D. Talman and W. F. Shadwick, Optimized effective atomic central potential, Physical Review A, vol.14, issue.1, pp.36-40, 1976.
DOI : 10.1103/PhysRevA.14.36