Circumventing Curse of Dimensionality in the Solution of Highly Multidimensional Models Encountered in Quantum Mechanics Using Meshfree Finite Sums Decomposition, Lecture Notes in Computational Science and Engineering Physical Review A, vol.65, issue.523, pp.1-171968, 1995. ,
DOI : 10.1007/978-3-540-79994-8_1
URL : https://hal.archives-ouvertes.fr/hal-01007483
A self???adaptive multilevel finite element method for the stationary Schr??dinger equation in three space dimensions, The Journal of Chemical Physics, vol.101, issue.9, pp.7643-7650, 1994. ,
DOI : 10.1063/1.468257
Molecular Quantum Mechanics, 2005. ,
Handbook of Numerical Analysis, Volume X, Special Volume: Computational Chemistry, chapter Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems, pp.485-535, 2003. ,
A divide and conquer real space finite-element Hartree???Fock method, The Journal of Chemical Physics, vol.132, issue.3, p.34101, 2010. ,
DOI : 10.1063/1.3290949
Mean-value point in the Brillouin zone, Physical Review B, vol.7, issue.12, pp.5212-5215, 1973. ,
Développement de méthodes rapides pour le calcul de structures électroniques, École Nationale des Ponts et Chaussées, 2005. ,
Multilevel domain decomposition for electronic structure calculations, Journal of Computational Physics, vol.222, issue.1, pp.86-109, 2007. ,
DOI : 10.1016/j.jcp.2006.06.049
Mécanique quantique École Polytechnique Braack and A. Ern. A posteriori control of modelling errors and discretization errors, Multiscale Modeling and Simulation, vol.1, issue.2, pp.221-238, 2003. ,
A new mixing of Hartree-Fock and local density-functional theories, Journal of Chemical Physics, vol.98, issue.2, pp.1372-1377, 1993. ,
Multiscale mechanical problems: the Arlequin method. Comptes- Rendus de l, Académie des Sciences II B, vol.326, issue.12, pp.899-904, 1998. ,
Mathematical models and methods for ab-initio quantum chemistry, chapter A mathematical insight into ab initio simulations of the solid phase, Lecture Notes in Chemistry, vol.74, pp.133-158, 2000. ,
Coupled-cluster theory in quantum chemistry, Reviews of Modern Physics, vol.79, issue.1, pp.291-352, 2007. ,
DOI : 10.1103/RevModPhys.79.291
Electrochemical synthesis and characterization of carbon nanotube/modified polypyrrole hybrids using a cavity microelectrode, Carbon, vol.47, issue.1, pp.80-84, 2009. ,
DOI : 10.1016/j.carbon.2008.09.030
URL : https://hal.archives-ouvertes.fr/hal-00343348
An investigation of nodal structures and the construction of trial wave functions, Oppenheimer. Zur quantentheorie der molekeln. Annalen der Physics, pp.457-484, 1927. ,
DOI : 10.1063/1.2128672
Van der Waals volumes and radii, Journal of Physical Chemistry, vol.68, issue.3, pp.441-451, 1964. ,
Zur quantenmechanik der sto?vorgänge. Zeitschrift für Physik A Hadrons and Nuclei, pp.863-867, 1926. ,
Electronic wave functions I. A general method of calculation for the stationary states of any molecular system, Proceedings of the Royal Society A, vol.200, pp.542-554, 1950. ,
Error estimates for adaptive finite element computations, Journal of Numerical Analysis, vol.18, pp.736-754, 1978. ,
A posteriori error estimates for the finite element method, Journal of Numerical Methods in Engineering, vol.12, pp.1597-1615, 1978. ,
An optimal control approach to a posteriori error estimation in finite element methods, Acta Numerica, vol.10, pp.1-102, 2001. ,
DOI : 10.1017/S0962492901000010
Adaptive finite element methods for differential equations, 2003. ,
DOI : 10.1007/978-3-0348-7605-6
Mémoire sur les systèmes formés par des points distribués régulièrement sur un plan ou dans l'espace Separation of angles in the two-electron problem, Journal de l'École Polytechnique Physical Review, vol.19, issue.6, pp.1-128, 1850. ,
Wave propagation in the periodic structures, 1953. ,
A Posteriori Error Estimates Based on Hierarchical Bases, SIAM Journal on Numerical Analysis, vol.30, issue.4, pp.921-935, 1993. ,
DOI : 10.1137/0730048
states of helium, Physical Review A, vol.48, issue.3, pp.1916-1920, 1993. ,
DOI : 10.1103/PhysRevA.48.1916
Nanoscience to nanotechnology for civil engineering: proof of concepts, GEMESED'11 Proceedings of the 4th WSEAS international conference on energy and development -environment -biomedecine, 2011. ,
Theory of Brillouin Zones and Symmetry Properties of Wave Functions in Crystals, Physical Review, vol.50, issue.1, pp.58-67, 1936. ,
DOI : 10.1103/PhysRev.50.58
Bridging scales from ab initio models to predictive empirical models for complex materials Chinesta and A. Ammar. On the frontier of the simulation world. When models involve excessive degrees of freedom, Sandia Report European Journal of Computational Mechanics, vol.17, pp.5-7583, 2008. ,
Simulation moléculaire et effets d'environnement. Une perspective mathématique et numérique, 1998. ,
Electronic structure of Hg 1?x Cd x Te alloys and chargedensity calculations using representative k points, Physical Review B, vol.7, issue.2, pp.692-699, 1973. ,
Special points in the Brillouin zone, Physical Review B, vol.8, issue.12, pp.5747-5753, 1973. ,
On equilibrium structures of the water molecule, Journal of Chemical Physcis, vol.122, p.214305, 2005. ,
Handbook of Numerical Analysis, Volume X, Special Volume: Computational Chemistry, chapter Computational Quantum Chemistry: A primer, pp.3-270, 2003. ,
Mécanique Quantique. Hermann, 1973. [Ced10] G. Ceder. Opportunities and challenges for first-principles materials design and applications to Li battery materials, Materials Research Society Bulletin, vol.35, pp.693-701, 2010. ,
Coulomb-hole-Hartree-Fock functional for molecular systems, Journal of Molecular Structure: THEOCHEM, vol.330, issue.1-3, pp.17-31, 1995. ,
DOI : 10.1016/0166-1280(94)03814-2
Les ondelettes comme fonctions de base dans le calcul de structures électroniques Encadrement a posteriori de quantités locales dans les problèmes de viscoélasticité linéaire résolus par la Méthode des Éléments Finis, 2005. ,
Méthodes mathématiques en chimie quantique . Une introduction, 2006. ,
Local a posteriori error estimates of hierarchical models for plate-and shell-like structures, Computer Methods in Applied Mechanics and Engineering, issue.33, p.149, 1997. ,
Tome 1 Mémoires de Coulomb. Collection de mémoires relatifs à la physique, 1884. ,
Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function, Theoretical Chemistry Accounts, vol.99, pp.8-17, 1998. ,
Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems, Journal of Computational Physics, vol.160, issue.1, pp.29-41, 2000. ,
DOI : 10.1006/jcph.2000.6440
Quantum-mechanical ab-initio calculation of the properties of crystalline materials, chapter Reciprocal space integration and special-point techniques, Lecture Notes in Chemistry, vol.67, pp.77-89, 1996. ,
Adaptive Riemannian metric for all-electron calculations, Physical Review B, vol.49, issue.19, pp.13373-13376, 1994. ,
DOI : 10.1103/PhysRevB.49.13373
Handbook of Numerical Analysis, Volume X, Special Volume: Computational Chemistry, Bibliography chapter Computational Quantum Chemistry: A primer, pp.453-484 ,
[de 24] L. de Broglie. Recherches sur la théorie des quanta, 1924. ,
Chemical structure and bonding, 1989. ,
First-principles analysis of molecular conduction using quantum chemistry software Approaching the Hartree-Fock limit by perturbative methods, Chemical Physics Journal of Chemical Physics, vol.281, issue.130, pp.171-187231101, 2002. ,
Towards realization of an atomic de Broglie microscope: Helium atom focusing using Fresnel zone plates Ground-state correlation energies for two-to ten-electron atomic ions, Physical Review Letters Physical Review A, vol.83, issue.2111, pp.4229-4232, 1991. ,
On the theory of Quantum Mechanics, Proceedings of the Royal Society, pp.661-667, 1926. ,
The quantum theory of the electron, Proceedings of the Royal Society, vol.117, pp.610-624, 1928. ,
Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions, The Journal of Chemical Physics, vol.97, issue.6, pp.4309-4315, 1992. ,
DOI : 10.1063/1.463935
Computing a molecule: A mathematical viewpoint Optimal plane-wave Hartree-Fock states for many-fermion systems New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations, Journal of Mathematical Chemistry Physical Review C Structure, vol.21, issue.7, pp.1-302418, 1979. ,
Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems, Physical Review B, vol.28, issue.10, pp.5781-5792, 1983. ,
DOI : 10.1103/PhysRevB.28.5781
Recent advances in modeling for cementitious materials, Cement and Concrete Research, vol.41, pp.711-726, 2011. ,
) method for Ewald sums in large systems, The Journal of Chemical Physics, vol.98, issue.12, pp.9810089-10092, 1993. ,
DOI : 10.1063/1.464397
Absorbing boundary conditions for the numerical simulation of waves, Mathematics of computation, issue.139, pp.31629-651, 1977. ,
Canonical Configurational Interaction Procedure, Reviews of Modern Physics, vol.32, issue.2, pp.300-302, 1960. ,
DOI : 10.1103/RevModPhys.32.300
Sulla quantizzazzione del gas perfetto monoatomico, Rendiconti Lincei, vol.3, issue.145, 1926. ,
Forces in molecules, Physical Review, vol.56, pp.340-343, 1939. ,
Le cours de physique de Feynman : Mécanique, tome 1. Dunod, 1999. ,
Quantum Monte Carlo simulations of solids, Reviews of Modern Physics, vol.73, issue.1, pp.33-83, 2001. ,
DOI : 10.1103/RevModPhys.73.33
Solution of the Hartree-Fock equations, Communications in Mathematical Physics, vol.4, issue.4, pp.293-304, 1973. ,
DOI : 10.1007/BF01646742
Introductory lectures on electrons in solids, 2006. ,
Newtonian mechanics, 1971. ,
The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions. Archive for Rational Mechanics and Analysis, pp.35-71, 2003. ,
Finite element method for solving the two-dimensional schroedinger equation, Journal of Computational Physics, vol.26, issue.2, pp.169-180, 1978. ,
DOI : 10.1016/0021-9991(78)90089-X
Miniature and MEMS-type vacuum sensors and pumps, Vacuum, vol.83, issue.12, pp.1419-1426, 2009. ,
DOI : 10.1016/j.vacuum.2009.05.003
Coherent thermal radiation, Contemporary Physics, vol.6, issue.4, pp.183-194, 2007. ,
DOI : 10.1364/OL.29.001536
URL : https://hal.archives-ouvertes.fr/hal-00323256
Quantum Mechanics (Theoretical Physics), 1994. ,
Stress field in quantum systems, Physical Review B, vol.37, issue.17, pp.10176-10183, 1988. ,
Variational methods for eigenvalue problems: an introduction to the methods of Rayleigh, GP92] G. Galli and M. Parrinello. Large scale electronic structure calculations, pp.3547-3550, 1992. ,
Applied clay mineralogy, 1962. ,
The Lennard-Jones paper of 1929 and the foundations of molecular orbital theory, Advances in quantum chemistry, vol.22, pp.1-6, 1991. ,
New range-separated hybrids based on the TCA density functional, Chemical Physics Letters, vol.519, issue.520, pp.145-149, 2012. ,
DOI : 10.1016/j.cplett.2011.11.027
URL : https://hal.archives-ouvertes.fr/hal-00694473
Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, pp.864-871, 1964. ,
DOI : 10.1103/PhysRev.136.B864
Large-scale electronicstructure theory and nanoscale defects formed in cleavage process of silicon, Physica B, pp.376-377975, 2006. ,
Electronic structure of CO and BF, The Journal of Chemical Physics, vol.43, issue.2, pp.624-647, 1965. ,
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research, MRS Bulletin, vol.56, issue.09, pp.659-664, 2006. ,
DOI : 10.1126/science.280.5366.1099
Metric tensor formulation of strain in density-functional perturbation theory Force analysis by molecular orbitals -partition of the Hellmann-Feynman force into one-electron orbital contributions, Physical Review B Journal of Molecular Structure, vol.71, pp.461-462335, 1999. ,
Relativistic quantum mechanics of many-electron systems, Journal of Molecular Structure: THEOCHEM, vol.573, issue.1-3, pp.139-169, 2001. ,
DOI : 10.1016/S0166-1280(01)00540-1
Étude de la plasticité et application aux métaux, Presse des Mines, Collection Sciences de la matière, 2008. ,
The performance of a family of density functional methods, The Journal of Chemical Physics, vol.98, issue.7, pp.5612-5626, 1993. ,
DOI : 10.1063/1.464906
Numerical solutions of partial differential equations by the finite element method, 2009. ,
The response of a molecule to an external electric field: predicting structural and spectroscopic change, Chemical Physics Letters, vol.370, issue.1-2, pp.14-20, 2003. ,
DOI : 10.1016/S0009-2614(03)00045-9
Introduction to solid state physics Optimal Hylleraas wave functions, Zeitschrift für Physik D, vol.27, pp.97-102, 1993. ,
Atomic to continuum passage for nanotubes. Part II: error estimates, 2012. ,
URL : https://hal.archives-ouvertes.fr/hal-00731845
Development of a nanoelectronic 3-D (NEMO 3-D) simulator for multimillion atom simulations and its application to alloyed quantum dots, Computer Modeling in Engineering and Sciences, vol.3, issue.5, pp.601-642, 2002. ,
A finite difference Hartree-Fock program for atoms and diatomic molecules, Computer Physics Communications, 2012. ,
Finite element method computations in unbounded domains with nonzero but uniform far field decay. Computers and Structures, Lad95] P. Ladevèze. Les bases de la méthode des erreurs en relation de comportement pour le contrôle adaptatif des calculs éléments finis. Rapport interne n°163, pp.457-462, 1995. ,
A posteriori and a priori error analysis for finite element approximations of self-adjoint elliptic eigen-value problems, SIAM Journal of Numerical Analysis, vol.38, issue.2, pp.608-625, 2000. ,
Mécanique des matériaux solides. Dunod Relativistic pseudopotential method, Physical Review B, vol.6, issue.4, pp.1419-1425, 1972. ,
Excited states for Coulomb systems in the Hartree-Fock approximation, Communications in Mathematical Physics, vol.109, issue.2, pp.261-268, 1988. ,
DOI : 10.1007/BF01217965
The multiconfiguration methods in quantum chemistry: Palais-Smale condition and existence of minimizers. Comptes-Rendus de l'Académie des Sciences Paris, Série I, pp.299-304, 2002. ,
Solutions of Hartree-Fock equations for Coulomb systems, Communications in Mathematical Physics, vol.109, pp.33-97, 1987. ,
From atoms to crystals: a mathematical journey Bulletin of the Coupled Hatree-Fock calculations of magnetic properties of the benzene molecule, Journal of Molecular Structure, vol.42, issue.234, pp.291-363127, 1991. ,
EXISTENCE AND CONVERGENCE RESULTS FOR THE GALERKIN APPROXIMATION OF AN ELECTRONIC DENSITY FUNCTIONAL, Mathematical Models and Methods in Applied Sciences, vol.20, issue.12, pp.2237-2265, 2010. ,
DOI : 10.1142/S021820251000491X
Quantum theory of many-particle sysems. I. Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction, Physical Review, issue.6, p.97, 1955. ,
The Hartree-Fock theory for Coulomb systems, Communications in Mathematical Physics, vol.22, issue.3, pp.185-194, 1977. ,
DOI : 10.1007/BF01609845
Finite-element solution of the Schr??dinger equation for the helium ground state, Physical Review A, vol.32, issue.6, pp.3285-3290, 1985. ,
DOI : 10.1103/PhysRevA.32.3285
Direct measurement of the quantum wavefunction, Nature, vol.474, pp.188-191, 2011. ,
Ueber die Beziehungen der Eigenschaften su den Atomgewichten der Elemente, Zeitschrift für Chemie, 1869. ,
Orbital formulation for electronic-structure calculations with linear system-size scaling, Physical Review B, vol.47, issue.15, pp.9973-9976, 1993. ,
DOI : 10.1103/PhysRevB.47.9973
An alternative scheme for calculating the unrestricted Hartree???Fock equation: Application to the boron and neon atoms, Physica B: Condensed Matter, vol.407, issue.14 ,
DOI : 10.1016/j.physb.2012.04.022
The multi-configurational time-dependent Hartree approach, Chemical Physics Letters, vol.165, issue.1, pp.73-78, 1990. ,
DOI : 10.1016/0009-2614(90)87014-I
Propriétés morphologiques multi-échelles et prévision du comportement diélectrique de nanocomposites Note on an approximation treatment for manyelectrons systems, Physical Review, vol.46, pp.618-622, 1934. ,
Special points for Brillouin-zone integrations, Physical Review B, vol.13, issue.12, pp.5188-5192, 1976. ,
DOI : 10.1103/PhysRevB.13.5188
High-precision sampling for Brillouin-zone integration in metals, Physical Review B, vol.40, issue.6, pp.3616-3621, 1989. ,
DOI : 10.1103/PhysRevB.40.3616
A reduced basis method applied to the restricted Hartree-Fock equations. Comptes-Rendus de l'Académie des Sciences Paris, Série I, pp.243-248, 2008. ,
URL : https://hal.archives-ouvertes.fr/hal-00147500
Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations, Numerische Mathematik, vol.94, issue.4, pp.739-770, 2003. ,
DOI : 10.1007/s002110100358
URL : https://hal.archives-ouvertes.fr/hal-00798321
Generalized finite element method applied to the calculation of continuum states, Chemical Physics Letters, vol.42, issue.2, pp.259-263, 1976. ,
DOI : 10.1016/0009-2614(76)80359-4
Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations, Journal of the Mechanical Behavior of Biomedical Materials, vol.4, issue.2, pp.129-145, 2011. ,
DOI : 10.1016/j.jmbbm.2010.09.015
Hartree-Fock calculations of atoms and molecular chains in strong magnetic fields, Physical Review A, vol.33, issue.3, pp.2084-2086, 1986. ,
DOI : 10.1103/PhysRevA.33.2084
Quantum-mechanical theory of stress and force, Physical Review B, vol.32, issue.6, pp.3780-3791, 1985. ,
Stresses in semiconductors: Ab initio calculations on Si, Ge and GaAs, Physical Review B, vol.32, issue.6, pp.3792-3805, 1985. ,
Grain size effect on the structural parameters of the stress induced epsilonhcp: martensite in iron-based shape memory alloy, Materials Research, vol.11, issue.1, pp.63-67, 2008. ,
DOI : 10.1590/S1516-14392008000100012
A priori model reduction through Proper Generalized Decomposition for solving time-dependent partial differential equations, Computer Methods in Applied Mechanics and Engineering, vol.199, pp.160-1626, 2010. ,
Paul Ehrenfest: The Genesis of the Adiabatic Hypothesis, 1911???1914, Archive for History of Exact Sciences, vol.60, issue.2, pp.209-267, 2006. ,
DOI : 10.1007/s00407-005-0105-1
Theory and methodology for estimation and control of errors due to modeling, approximation, and uncertainty, Computer Methods in Applied Mechanics and Engineering, vol.194, pp.195-204, 2005. ,
Linear system-size scaling methods for electronic-structure calculations, Physical Review B, vol.51, issue.3, pp.1456-1476, 1995. ,
DOI : 10.1103/PhysRevB.51.1456
Ghost orbitals and the basis set extension effects, Chemical Physics Letters, vol.39, issue.3, pp.612-614, 1976. ,
DOI : 10.1016/0009-2614(76)80343-0
Estimation of Modeling Error in Computational Mechanics, Journal of Computational Physics, vol.182, issue.2, pp.496-515, 2002. ,
DOI : 10.1006/jcph.2002.7183
A new topological model for the calculation of partial atomic charges, Doklady Chemistry, vol.375, issue.4/6, pp.281-284, 2000. ,
DOI : 10.1023/A:1026647401382
Estimation of eigenfrequencies for elasticity and shell problems, Mathematical Models and Methods in Applied Sciences, vol.13, issue.3, pp.323-344, 2003. ,
Accurate finite element method for atomic calculations based on density functional theory and Hartree???Fock method, Computer Physics Communications, vol.182, issue.6, pp.1245-1252, 2011. ,
DOI : 10.1016/j.cpc.2011.02.010
Hierarchical modeling of heterogeneous solids, Computer Methods in Applied Mechanics and Engineering, vol.172, issue.1-4, pp.1-43, 1999. ,
DOI : 10.1016/S0045-7825(98)00224-2
URL : https://hal.archives-ouvertes.fr/hal-01006923
Analysis and adaptive modeling of highly heterogeneous elastic structures, Computer Methods in Applied Mechanics and Engineering, vol.148, issue.3-4, p.367, 1997. ,
DOI : 10.1016/S0045-7825(97)00032-7
Molecular Single-Bond Covalent Radii for Elements 1-118, Chemistry - A European Journal, vol.155, issue.445 ,
DOI : 10.1002/chem.200800987
A full coupled???cluster singles and doubles model: The inclusion of disconnected triples, The Journal of Chemical Physics, vol.76, issue.4, pp.1910-1919, 1982. ,
DOI : 10.1063/1.443164
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, pp.3865-3868, 1996. ,
DOI : 10.1103/PhysRevLett.77.3865
Error Control for Molecular Statics Problems, International Journal for Multiscale Computational Engineering, vol.4, issue.5-6, pp.5-6647, 2006. ,
DOI : 10.1615/IntJMultCompEng.v4.i5-6.60
An adaptive strategy for the control of modeling error in two-dimensional atomic-to-continuum coupling simulations Computer methods in applied mechanics and engineering Pseudopotential methods in condensed matter applications, Computer Physics Reports, vol.198, issue.93, pp.115-197, 1989. ,
=2 states of heliumlike ions, Physical Review A, vol.49, issue.5, pp.3519-3530, 1994. ,
DOI : 10.1103/PhysRevA.49.3519
A realistic molecular model of cement hydrates, Proceedings of the National Academy of Sciences, pp.16102-16107, 2009. ,
ImprovedSCF convergence acceleration, Journal of Computational Chemistry, vol.61, issue.4, pp.556-560, 1982. ,
DOI : 10.1002/jcc.540030413
electronic structure calculations, Modelling and Simulation in Materials Science and Engineering, vol.13, issue.3, pp.71-96, 2005. ,
DOI : 10.1088/0965-0393/13/3/R01
Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution, Annual Review of Physical Chemistry, vol.59, issue.1, pp.545-571, 2008. ,
DOI : 10.1146/annurev.physchem.59.032607.093707
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics, vol.64, issue.4, pp.1045-1097, 1992. ,
Correlation energy of many-electron systems: a modified Coll-Salvetti approach The origin of high-mismatch orientation relationships for ultra-thin oxide overgrowths, Journal of Chemical Physics, vol.121, issue.16, 2004. ,
New developments in molecular orbital theory, Reviews of modern physics, vol.23, issue.2, pp.69-89, 1951. ,
Perturbed Hartree-Fock calculations . I. Magnetic susceptibility and shielding in the LiH molecule, Journal of Chemical Physics, vol.38, issue.2, pp.550-560, 1963. ,
Hylleraas method for many-electron atoms. I. The Hamiltonian, International Journal of Quantum Chemistry, vol.101, pp.246-260, 2005. ,
Hylleraas method for many-electron atoms. II. Integrals over wave functions with one interelectronic coordinate, International Journal of Quantum Chemistry, vol.101, pp.261-273, 2005. ,
Verification and validation of simulation models, Proceedings of the 2009 winter simulation conference, pp.162-176, 2009. ,
Quantum mechanical computations at the atomic scale for material sciences Quantization as an eigenvalue problem, Fifth World Congress on Computational Mechanics, 1926. ,
A 3-dimensional finite elements procedure for quantum mechanical applications, Computer Physics Communications, vol.86, pp.67-80, 1995. ,
Numerical Methods for Electronic Structure Calculations of Materials, SIAM Review, vol.52, issue.1, pp.3-54, 2010. ,
DOI : 10.1137/060651653
A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions, International Journal of Quantum Chemistry, vol.2, issue.4, pp.699-705, 1973. ,
DOI : 10.1002/qua.560070407
Compressibility of the alkali halides, Physical Review, vol.23, issue.4, pp.488-500, 1924. ,
Theory of complex spectra Atomic shielding constants, Physical Review Physical Review, vol.34, issue.36, pp.1293-132257, 1929. ,
Analytic atomic wave functions Wave functions in periodic potential, Physical Review Physical Review, vol.42, issue.10, pp.33-43, 1932. ,
Magnetic effects and the Hartree-Fock equation, Physical Review, vol.82, issue.4, pp.538-541, 1951. ,
Compilation of the properties of lithium hydride, 1963. ,
Large multiconfigurational Hartree-Fock calculations on the hyperfine structure of Li( 2 S ) and Li( 2 P ), Physical Review A, vol.42, pp.2614-2621, 1990. ,
Nuclear quadrupole moments of 33 S and 35 S, Physical Review A, vol.42, pp.1160-1164, 1990. ,
Finite-element multiconfiguration Hartree-Fock calculations of the atomic quadrupole moments of excited states of Be, Al, In, Ne, Ar, Kr, and Xe, Physical Review A, vol.47, issue.4, pp.2672-2679, 1993. ,
DOI : 10.1103/PhysRevA.47.2672
Finite-element multiconfiguration Hartree-Fock calculations of electron affinities of manganese, Chemical Physics Letters, vol.233, issue.1-2, pp.115-122, 1995. ,
DOI : 10.1016/0009-2614(94)01420-Z
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1996. ,
Extrema of Hartree-Fock type functionals, Reports on Mathematical Physics, vol.48, issue.3, pp.397-406, 2001. ,
Increasing physical constraints and improving performances in a parameter-free GGA functional, Chemical Physics Letters, vol.460, pp.536-539, 2008. ,
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis, Journal of Chemical Physics, vol.128, p.34101, 2008. ,
Computational Physics, 2003. ,
Un certain regard sur les matériaux -Les relations entre l'élaboration, la microstructure et les propriétés des matériaux, Presse des Mines, Collection Sciences de la matière, 2011. ,
Ewald summation techniques in perspective: a survey, MCHF calculations on the 4p 2 P 3/2 state of Ga, pp.73-92414, 1996. ,
DOI : 10.1016/0010-4655(96)00016-1
Electronic-structure calculations based on the finiteelement method, Physical Review B, vol.52, issue.8, pp.5573-5578, 1995. ,
Real space approach to electronic-structure calculations, Solid State Communications, vol.94, issue.1, pp.5-8, 1995. ,
Adaptive finite-element method for electronic-structure calculations, Physical Review B, vol.54, issue.11, pp.7602-7605, 1996. ,
DOI : 10.1103/PhysRevB.54.7602
Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method, Journal of the Physical Society of Japan, vol.67, issue.11, pp.3844-3858, 1998. ,
DOI : 10.1143/JPSJ.67.3844
Elastic wave propagation in periodic cellular structures, VAS11] VASP Group, p.2011, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00813811
Validity of the frozen-core approximation and pseudopotential theory for cohesive energy calculations, Physical Review B, vol.21, issue.6, pp.2222-2228, 1980. ,
DOI : 10.1103/PhysRevB.21.2222
A review of a posteriori error estimation and adaptive meshrefinement techniques, 1996. ,
Thaumasite swelling in historic mortars: field observations and laboratory research, Cement and Concrete Composites, pp.1165-1171, 2003. ,
DOI : 10.1016/j.cemconcomp.2003.07.003
Estimation of local modeling error and goal-oriented adaptive modeling of heterogeneous materials, Computer Methods in Applied Mechanics and Engineering, vol.190, issue.46-47, p.164, 2001. ,
DOI : 10.1016/S0045-7825(01)00217-1
Statistical mechanics of elasticity A quadratically convergent multiconfiguration-selfconsistent field method with simultaneous optimization of orbitals and CI coefficients, Journal of Chemical Physics, issue.5, pp.732342-2356, 1980. ,
pseudopotential calculations, Physical Review B, vol.25, issue.12, pp.7403-7412, 1982. ,
DOI : 10.1103/PhysRevB.25.7403
The effect of long???range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods, The Journal of Chemical Physics, vol.99, issue.10, pp.8345-8348, 1993. ,
DOI : 10.1063/1.465608
The finite element method, 2005. ,
Finite element approximations to the discrete spectrum of the Schrödinger operator with the Coulomb potential, SIAM Journal on Numerical Analysis, vol.42, issue.1, 2004. ,
Numerical solutions of the Schr??dinger equation for the ground lithium by the finite element method, Applied Mathematics and Computation, vol.153, issue.3, pp.685-695, 2004. ,
DOI : 10.1016/S0096-3003(03)00664-7