A. M. Turing, On computable numbers, with an application to the entscheidungsproblem, Proceedings of the London Mathematical Society, pp.2-42, 1937.

R. Krithivasan, Y. Lu, J. Cressler, J. Rieh, M. Khater et al., Half-terahertz operation of SiGe HBTs, IEEE Electron Device Letters, vol.27, issue.7, pp.567-569, 2006.
DOI : 10.1109/LED.2006.876298

H. Sutter and J. Larus, Software and the concurrency revolution, Queue, vol.3, issue.7, p.54, 2005.
DOI : 10.1145/1095408.1095421

G. H. Booth, A. J. Thom, and A. Alavi, Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space, The Journal of Chemical Physics, vol.65, issue.5, p.54106, 2009.
DOI : 10.1103/PhysRev.38.1109

A. J. Thom and A. Alavi, Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies, Physical Review Letters, vol.9, issue.14, 2007.
DOI : 10.1063/1.466439

R. S. Franklin, J. S. Spencer, A. Zoccante, and A. J. Thom, Linked coupled cluster Monte Carlo, The Journal of Chemical Physics, vol.144, issue.4, p.44111, 2016.
DOI : 10.1109/MCSE.2007.55
URL : http://arxiv.org/pdf/1511.08129

A. Scemama, T. Applencourt, E. Giner, and M. Caffarel, Quantum Monte Carlo with very large multideterminant wavefunctions, Journal of Computational Chemistry, vol.98, issue.20, pp.1866-1875, 2016.
DOI : 10.1063/1.464303
URL : https://hal.archives-ouvertes.fr/hal-01358981

E. Giner, Méthodes d'interaction de configurations et Monte Carlo quantique, 2014.

M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon et al., General atomic and molecular electronic structure system, Journal of Computational Chemistry, vol.115, issue.11, pp.1347-1363, 1993.
DOI : 10.1007/978-94-009-4584-5_13

H. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, Molpro: a general-purpose quantum chemistry program package, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.182, issue.2, pp.242-253, 2012.
DOI : 10.1016/j.cpc.2011.03.020

T. Applencourt, Calcul haute performance & chimie quantique. Theses, 2015.
URL : https://hal.archives-ouvertes.fr/tel-01244745

P. Hintjens, ZeroMQ : connecting your code. O'Reilly Media Spin-free quantum chemistry, Advances in Quantum Chemistry, pp.59-114, 1964.

F. A. Matsen and A. A. Cantu, Spin-free quantum chemistry. VII. The Slater determinant, The Journal of Physical Chemistry, vol.73, issue.8, pp.2488-2494, 1969.
DOI : 10.1021/j100842a005

B. O. Roos, The complete active space SCF method in a fock-matrix-based super-CI formulation, International Journal of Quantum Chemistry, vol.52, issue.S14, pp.175-189, 1980.
DOI : 10.1007/978-1-4757-0887-5_7

K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, Second-order perturbation theory with a CASSCF reference function, The Journal of Physical Chemistry, vol.94, issue.14, pp.5483-5488, 1990.
DOI : 10.1021/j100377a012

C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J. Malrieu, -electron valence states for multireference perturbation theory, The Journal of Chemical Physics, vol.17, issue.23, pp.10252-10264, 2001.
DOI : 10.1007/BF01120130
URL : https://hal.archives-ouvertes.fr/hal-00957993

E. Giner, C. Angeli, Y. Garniron, A. Scemama, and J. Malrieu, A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves, The Journal of Chemical Physics, vol.146, issue.22, pp.1702-03133, 2017.
DOI : 10.1063/1.4940781
URL : https://hal.archives-ouvertes.fr/hal-01539065

H. P. Kelly and A. M. Sessler, Correlation Effects in Many-Fermion Systems: Multiple-Particle Excitation Expansion, Physical Review, vol.4, issue.5, pp.2091-2095, 1963.
DOI : 10.1016/0029-5582(87)90039-3

W. Meyer, Ionization energies of water from PNO-CI calculations, International Journal of Quantum Chemistry, vol.112, issue.S5, pp.341-348, 1971.
DOI : 10.1098/rspa.1968.0172

F. Coester, Bound states of a many-particle system, Nuclear Physics, vol.7, pp.421-424, 1958.
DOI : 10.1016/0029-5582(58)90280-3

J. ?í?ek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell???Type Expansion Using Quantum???Field Theoretical Methods, The Journal of Chemical Physics, vol.227, issue.11, pp.4256-4266, 1966.
DOI : 10.1098/rspa.1955.0012

J. Daudey, J. Heully, and J. Malrieu, Size???consistent self???consistent truncated or selected configuration interaction, The Journal of Chemical Physics, vol.12, issue.2, pp.1240-1254, 1993.
DOI : 10.1016/0009-2614(92)85007-W

A. Scemama, M. Caffarel, R. Chaudret, and J. Piquemal, Wave Function-Based Methods: A New Tool for Chemical Interpretation, Journal of Chemical Theory and Computation, vol.7, issue.3, pp.618-624, 2011.
DOI : 10.1021/ct1005938
URL : https://hal.archives-ouvertes.fr/hal-00874618

M. Caffarel, T. Applencourt, E. Giner, and A. Scemama, Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule, The Journal of Chemical Physics, vol.144, issue.15, p.151103, 2016.
DOI : 10.1063/1.2194542
URL : https://hal.archives-ouvertes.fr/hal-01327039

L. S. Blackford, ScaLAPACK user's guide, Philadelphia : SIAM, 1997.

A. V. Akimov and O. V. Prezhdo, Large-Scale Computations in Chemistry: A Bird???s Eye View of a Vibrant Field, Chemical Reviews, vol.115, issue.12, pp.5797-5890, 2015.
DOI : 10.1021/cr500524c

C. Bender, Integral transformations. A bottleneck in molecular quantum mechanical calculations, Journal of Computational Physics, vol.9, issue.3, pp.547-554, 1972.
DOI : 10.1016/0021-9991(72)90010-1

P. Pendergast and E. F. Hayes, A partial transformation for application to perturbation theory configuration interaction, Journal of Computational Physics, vol.26, issue.2, pp.236-242, 1978.
DOI : 10.1016/0021-9991(78)90094-3

V. R. Saunders and J. H. Lenthes, The direct CI method. A detailed analysis, Molecular Physics, vol.11, issue.1, pp.167-187, 2002.
DOI : 10.1063/1.1673611

E. R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices, Journal of Computational Physics, vol.17, issue.1, pp.87-94, 1975.
DOI : 10.1016/0021-9991(75)90065-0

W. Gropp, E. Lusk, N. Doss, and A. Skjellum, A high-performance, portable implementation of the MPI message passing interface standard, Parallel Computing, vol.22, issue.6, pp.789-828, 1996.
DOI : 10.1016/0167-8191(96)00024-5

L. Dagum and R. Menon, OpenMP: an industry standard API for shared-memory programming, IEEE Computational Science and Engineering, vol.5, issue.1, pp.46-55, 1998.
DOI : 10.1109/99.660313

C. F. Bender and E. R. Davidson, Studies in Configuration Interaction: The First-Row Diatomic Hydrides, Physical Review, vol.3, issue.1, pp.23-30, 1969.
DOI : 10.1016/0009-2614(69)80012-6

J. L. Whitten, Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde, The Journal of Chemical Physics, vol.9, issue.12, p.5584, 1969.
DOI : 10.1063/1.1727255

B. Huron, Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth???order wavefunctions, The Journal of Chemical Physics, vol.1, issue.12, p.5745, 1973.
DOI : 10.1063/1.1676908

G. K. Chan and M. Head-gordon, Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schr??dinger equation for water, The Journal of Chemical Physics, vol.104, issue.19, p.8551, 2003.
DOI : 10.1016/S0009-2614(02)00020-9

P. Widmark, B. J. Persson, and B. O. Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions, Theoretica Chimica Acta, vol.88, issue.6, pp.419-432, 1991.
DOI : 10.1007/978-1-4757-0961-2_2

D. E. Woon and T. H. Dunning, Gaussian basis sets for use in correlated molecular calculations. V. Core???valence basis sets for boron through neon, The Journal of Chemical Physics, vol.103, issue.11, p.4572, 1995.
DOI : 10.1063/1.453141

J. A. Pople, M. Head-gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, Gaussian???1 theory: A general procedure for prediction of molecular energies, The Journal of Chemical Physics, vol.11, issue.10, p.5622, 1989.
DOI : 10.1103/PhysRevA.9.17

I. Nebot-gil, J. Sanchez-marin, J. Heully, J. Malrieu, D. Maynau et al., Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians, Chemical Physics Letters, vol.234, issue.1-3, pp.45-49, 2016.
DOI : 10.1016/0009-2614(95)00026-Z

B. Jeziorski and H. J. Monkhorst, Coupled-cluster method for multideterminantal reference states, Physical Review A, vol.19, issue.4, pp.1668-1681, 1981.
DOI : 10.1002/qua.560190203

J. Meller, J. P. Malrieu, and R. Caballol, State???specific coupled cluster???type dressing of multireference singles and doubles configuration interaction matrix, The Journal of Chemical Physics, vol.44, issue.11, p.4068, 1996.
DOI : 10.1063/1.463480

Y. Garniron, E. Giner, J. Malrieu, and A. Scemama, Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster, The Journal of Chemical Physics, vol.146, issue.15, 2017.
DOI : 10.1080/00268976.2013.793842
URL : https://hal.archives-ouvertes.fr/hal-01522756

A. Scemama and E. Giner, An efficient implementation of Slater-Condon rules, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01539072

C. Filippi and S. Fahy, Optimal orbitals from energy fluctuations in correlated wave functions, The Journal of Chemical Physics, vol.56, issue.8, p.3523, 2000.
DOI : 10.1063/1.474658

F. Schautz and S. Fahy, Optimization of configuration interaction coefficients in multideterminant Jastrow???Slater wave functions, The Journal of Chemical Physics, vol.116, issue.9, p.3533, 2002.
DOI : 10.1063/1.1383585

F. Schautz and C. Filippi, Optimized Jastrow???Slater wave functions for ground and excited states: Application to the lowest states of ethene, The Journal of Chemical Physics, vol.110, issue.23, p.10931, 2004.
DOI : 10.1103/PhysRevB.60.4558

C. J. Umrigar and C. Filippi, Energy and Variance Optimization of Many-Body Wave Functions, Physical Review Letters, vol.23, issue.15, 2005.
DOI : 10.1103/PhysRevLett.71.408

A. Scemama and C. Filippi, Simple and efficient approach to the optimization of correlated wave functions, Physical Review B, vol.16, issue.24, 2006.
DOI : 10.1021/jp0024367
URL : https://hal.archives-ouvertes.fr/hal-00180167

J. Toulouse and C. J. Umrigar, Optimization of quantum Monte Carlo wave functions by energy minimization, The Journal of Chemical Physics, vol.126, issue.8, 2007.
DOI : 10.1103/PhysRevB.32.8412
URL : https://hal.archives-ouvertes.fr/hal-00981188

J. Toulouse and C. J. Umrigar, Full optimization of Jastrow???Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules, The Journal of Chemical Physics, vol.128, issue.17, p.174101, 2008.
DOI : 10.1016/0301-0104(89)87048-X
URL : https://hal.archives-ouvertes.fr/hal-00979110

B. K. Clark, M. A. Morales, J. Mcminis, J. Kim, and G. E. Scuseria, Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm, The Journal of Chemical Physics, vol.135, issue.24, p.244105, 2011.
DOI : 10.1063/1.451999

W. Klopper, Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques, Molecular Physics, vol.92, issue.6, pp.481-507, 2001.
DOI : 10.1007/s002140050250

M. Casula, C. Attaccalite, and S. Sorella, Correlated geminal wave function for molecules:???An efficient resonating valence bond approach, The Journal of Chemical Physics, vol.23, issue.15, p.7110, 2004.
DOI : 10.1063/1.1679676

I. G. Gurtubay and R. J. Needs, Dissociation energy of the water dimer from quantum Monte Carlo calculations, The Journal of Chemical Physics, vol.127, issue.12, p.124306, 2007.
DOI : 10.1063/1.469499

A. Lüchow, J. B. Anderson, and D. Feller, Improved estimates of the total correlation energy in the ground state of the water molecule, The Journal of Chemical Physics, vol.106, issue.18, p.7706, 1997.
DOI : 10.1063/1.464749

C. X. Almora-díaz, Highly correlated configuration interaction calculations on water with large orbital bases, The Journal of Chemical Physics, vol.140, issue.18, p.184302, 2014.
DOI : 10.1007/s00214-009-0676-z

B. H. Muller and W. Kutzelnigg, A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4, Molecular Physics, vol.90, issue.3, pp.535-546, 1997.
DOI : 10.1063/1.456157

T. Helgaker, W. Klopper, H. Koch, and J. Noga, Basis-set convergence of correlated calculations on water, The Journal of Chemical Physics, vol.106, issue.23, p.9639, 1997.
DOI : 10.1103/PhysRevA.37.1

A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch et al., Basis-set convergence in correlated calculations on Ne, N2, and H2O, Chemical Physics Letters, vol.286, issue.3-4, pp.243-252, 1998.
DOI : 10.1016/S0009-2614(98)00111-0

L. Bytautas and K. Ruedenberg, Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water, The Journal of Chemical Physics, vol.4, issue.17, p.174304, 2006.
DOI : 10.1063/1.1790971

E. Giner, A. Scemama, and M. Caffarel, using selected configuration interaction trial wavefunctions, The Journal of Chemical Physics, vol.142, issue.4, p.44115, 2015.
DOI : 10.1007/s002140050285
URL : https://hal.archives-ouvertes.fr/hal-01136398

L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions, The Journal of Chemical Physics, vol.127, issue.20, p.204301, 2007.
DOI : 10.1063/1.2356465

A. Scemama, T. Applencourt, E. Giner, and M. Caffarel, transition metal atoms, The Journal of Chemical Physics, vol.141, issue.24, p.244110, 2014.
DOI : 10.1103/PhysRevE.61.4566
URL : https://hal.archives-ouvertes.fr/hal-01121736

E. Buendía, F. Gálvez, P. Maldonado, and A. Sarsa, Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms, Chemical Physics Letters, vol.559, pp.12-17, 2013.
DOI : 10.1016/j.cplett.2012.12.055

A. Monari, A. Scemama, and M. Caffarel, Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid, Remote Instrumentation for eScience and Related Aspects, pp.195-207, 2012.
DOI : 10.1007/978-1-4614-0508-5_13
URL : https://hal.archives-ouvertes.fr/hal-00875641

A. Scemama, M. Caffarel, E. Oseret, and W. Jalby, QMC=Chem : A quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond Quantum Monte Carlo for large chemical systems : Implementing efficient strategies for petascale platforms and beyond, Lecture Notes in Computer Science, pp.118-127, 2013.

R. Assaraf, M. Caffarel, and A. Khelif, Diffusion Monte Carlo methods with a fixed number of walkers, Physical Review E, vol.19, issue.4, 2000.
DOI : 10.1103/PhysRevD.19.3091

A. B. Yoo, M. A. Jette, and M. Grondona, SLURM: Simple Linux Utility for Resource Management, Job Scheduling Strategies for Parallel Processing, pp.44-60, 2003.
DOI : 10.1007/10968987_3

L. Djoudi, J. Noudohouenou, and W. Jalby, The Design and Architecture of MAQAOAdvisor: A Live Tuning Guide, High Performance Computing -HiPC, pp.42-56, 2008.
DOI : 10.1145/513829.513857

S. Y. Willow, K. S. Kim, and S. Hirata, Stochastic evaluation of second-order many-body perturbation energies, The Journal of Chemical Physics, vol.137, issue.20, p.204122, 2012.
DOI : 10.1088/0034-4885/74/2/026502

Y. Cytter, D. Neuhauser, and R. Baer, Metropolis Evaluation of the Hartree???Fock Exchange Energy, Journal of Chemical Theory and Computation, vol.10, issue.10, pp.4317-4323, 2014.
DOI : 10.1021/ct500450w

D. C. Rawlings and E. R. Davidson, The Rayleigh???Schr??dinger BK method applied to the lower electronic states of pyrrole, Chemical Physics Letters, vol.98, issue.5, pp.424-427, 1983.
DOI : 10.1016/0009-2614(83)80080-3

W. Kutzelnigg, r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l, Theoretica Chimica Acta, vol.78, issue.6, pp.445-469, 1985.
DOI : 10.1002/ijch.198000020

D. P. Tew, W. Klopper, and T. Helgaker, Electron correlation: The many-body problem at the heart of chemistry, Journal of Computational Chemistry, vol.69, issue.8, pp.1307-1320, 2007.
DOI : 10.1007/s002149900051

E. S. Larsen and D. Mcallister, Fast matrix multiplies using graphics hardware, Proceedings of the 2001 ACM/IEEE conference on Supercomputing (CDROM) , Supercomputing '01, 2001.
DOI : 10.1145/582034.582089

A. Scemama, P. Chaquin, M. Gazeau, and Y. Bénilan, Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds, The Journal of Physical Chemistry A, vol.106, issue.15, pp.3828-3837, 2002.
DOI : 10.1021/jp013043q
URL : https://hal.archives-ouvertes.fr/hal-01539079

V. Vuitton, A. Scemama, M. Gazeau, P. Chaquin, and Y. Bénilan, IR and UV spectroscopic data for polyynes: Predictions for long carbon chain compounds in Titan's atmosphere, Advances in Space Research, vol.27, issue.2, pp.283-288, 2001.
DOI : 10.1016/S0273-1177(01)00059-X

A. Scemama, P. Chaquin, M. Gazeau, and Y. Bénilan, Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne, Chemical Physics Letters, vol.361, issue.5-6, pp.520-524, 2002.
DOI : 10.1016/S0009-2614(02)00988-0
URL : https://hal.archives-ouvertes.fr/hal-01539078

P. Chaquin and A. Scemama, Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations, Chemical Physics Letters, vol.394, issue.4-6, pp.244-249, 2004.
DOI : 10.1016/j.cplett.2004.06.106
URL : https://hal.archives-ouvertes.fr/hal-01539077

A. Scemama, P. Chaquin, and M. Caffarel, Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data, The Journal of Chemical Physics, vol.135, issue.4, p.1725, 2004.
DOI : 10.1063/1.555747
URL : https://hal.archives-ouvertes.fr/hal-00875621

A. Scemama, INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ?? ELECTRONS FROM VARIATIONAL MONTE CARLO DATA, Journal of Theoretical and Computational Chemistry, vol.111, issue.02, pp.397-409, 2005.
DOI : 10.1063/1.456153

A. Scemama, M. Caffarel, and A. Savin, Maximum probability domains from Quantum Monte Carlo calculations, Journal of Computational Chemistry, vol.54, issue.1, pp.442-454, 2007.
DOI : 10.1142/9789812775702_0003
URL : https://hal.archives-ouvertes.fr/hal-00875618

G. Ghigo, B. O. Roos, and P. Malmqvist, A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2), Chemical Physics Letters, vol.396, issue.1-3, pp.142-149, 2004.
DOI : 10.1016/j.cplett.2004.08.032

A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, and M. Caffarel, An efficient sampling algorithm for variational Monte Carlo, The Journal of Chemical Physics, vol.125, issue.11, p.114105, 2006.
DOI : 10.1063/1.476862
URL : https://hal.archives-ouvertes.fr/hal-00875620

A. Ricci and G. Ciccotti, Algorithms for Brownian dynamics, Molecular Physics, vol.60, issue.12, pp.1927-1931, 2003.
DOI : 10.1080/00268979600100761