Existence of minimizers for Kohn???Sham models in quantum chemistry, Annales de l'Institut Henri Poincare (C) Non Linear Analysis, vol.26, issue.6, pp.2425-2455, 2009. ,
DOI : 10.1016/j.anihpc.2009.06.003
method, Reports on Progress in Physics, vol.61, issue.3, pp.237-312, 1998. ,
DOI : 10.1088/0034-4885/61/3/002
Quasiparticle calculations in solids, Solid State Phys, pp.1-218, 2000. ,
calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications, Physical Review B, vol.83, issue.11, p.115103, 2011. ,
DOI : 10.1103/PhysRevB.83.115103
URL : https://hal.archives-ouvertes.fr/hal-00626224
Many-electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View, Mathematical Physics Studies, 2014. ,
DOI : 10.1007/978-3-319-06379-9
Quasiparticle Self-Consistent GW Method for the Spectral Properties of Complex Materials, Top. Curr. Chem, vol.347, pp.99-135, 2014. ,
DOI : 10.1007/128_2013_460
URL : https://hal.archives-ouvertes.fr/hal-01073577
Improved tetrahedron method for Brillouin-zone integrations, Physical Review B, vol.49, issue.23, pp.16223-16233, 1994. ,
DOI : 10.1103/PhysRevB.49.16223
A Definition of the Ground State Energy for Systems Composed of Infinitely Many Particles, Communications in Partial Differential Equations, vol.35, issue.1-2, pp.439-475, 2003. ,
DOI : 10.1081/PDE-120019389
Exponential localization of Wannier functions in insulators, Phys. Rev. Lett, issue.4, pp.98-046402, 2007. ,
Noncollinear density functional theory having proper invariance and local torque properties, Physical Review B, vol.87, issue.3, p.35117, 2013. ,
DOI : 10.1103/PhysRevB.87.035117
SCF algorithms for Hartree-Fock electronic calculations, Mathematical Models and Methods for Ab Initio Quantum Chemistry, 2000. ,
Band Structures and Pseudopotential Form Factors for Fourteen Semiconductors of the Diamond and Zinc-blende Structures, Physical Review, vol.141, issue.2, pp.789-796, 1966. ,
DOI : 10.1103/PhysRev.141.789
A new approach to the modeling of local defects in crystals: the reduced Hartree-Fock case, Commun. Math. Phys, pp.281-129, 2008. ,
A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations, C. R. Math, vol.352, issue.11, pp.941-946, 2014. ,
Fast numerical methods for Brillouin-zone integration, 2015. ,
A mathematical analysis of the GW0 method for computing electronic excited energies of molecules, submitted, 2015. ,
Limite thermodynamique pour des modèles de type Thomas-Fermi, C. R. Acad. Sci. Paris, vol.322, issue.4, pp.357-364, 1996. ,
Structure of fermion density matrices, Rev. Mod. Phys, vol.35, issue.3, pp.668-686, 1963. ,
Calculated electron affinities of the elements, Physical Review A, vol.25, issue.3, pp.1265-1271, 1982. ,
DOI : 10.1103/PhysRevA.25.1265
approach, Physical Review B, vol.86, issue.8, p.81102, 2012. ,
DOI : 10.1103/PhysRevB.86.081102
URL : https://hal.archives-ouvertes.fr/hal-00861894
-Dimensional Energy Bands and Wannier Functions, Physical Review, vol.135, issue.3A, pp.698-707, 1964. ,
DOI : 10.1103/PhysRev.135.A698
URL : https://hal.archives-ouvertes.fr/jpa-00209672
Modélisation mathématique et simulation numérique de la structure électronique de cristaux en présence des défauts ponctuels, 2008. ,
Scattering Theory of Classical and Quantum N-Particle Systems, Texts and Monographs in Physics Quantum mechanics of many-electron systems, Proc. R. Soc. Lond. A 123, pp.714-733, 1929. ,
Density Functional Theory: an advanced course, 2011. ,
DOI : 10.1007/978-3-642-14090-7
Generalized plasmon-pole model and plasmon band structures of crystals, Physical Review B, vol.47, issue.23, pp.15931-15934, 1993. ,
DOI : 10.1103/PhysRevB.47.15931
Ground and low-lying excited states of interacting electron systems; a survey and some critical analyses, Electron Correlation in the Solid State, 1999. ,
The thermodynamic limit for a crystal, Commun. Math. Phys, vol.98, issue.3, pp.289-311, 1985. ,
The Electron Density is Smooth Away from the Nuclei, Communications in Mathematical Physics, vol.7, issue.3, pp.401-415, 2002. ,
DOI : 10.1007/s002200200668
M??ller???s exchange-correlation energy in density-matrix-functional theory, Physical Review A, vol.76, issue.5, p.52517, 2007. ,
DOI : 10.1103/PhysRevA.76.052517
Hohenberg-Kohn theorem for nonlocal external potentials, Phys. Rev. B, vol.502, issue.6, pp.2111-2120, 1975. ,
Convergence rates of supercell calculations in the reduced Hartree???Fock model, ESAIM: Mathematical Modelling and Numerical Analysis, vol.50, issue.5, 2015. ,
DOI : 10.1051/m2an/2015084
URL : https://hal.archives-ouvertes.fr/hal-01238623
Application of quantum field theory methods to the many body problem, Sov. Phys. JETP, vol.139, 1958. ,
Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, Physical Review Letters, vol.62, issue.10, pp.1169-1172, 1989. ,
DOI : 10.1103/PhysRevLett.62.1169
N-representability in noncollinear spin-polarized densityfunctional theory, Phys. Rev. Lett, vol.111, p.153001, 2013. ,
Classical Fourier Analysis, Graduate Texts in Mathematics, 2004. ,
DOI : 10.1007/978-0-387-09432-8
The Fermi surface and pseudopotentials of aluminium, Journal of Physics: Condensed Matter, vol.5, issue.23, pp.3925-3936, 1993. ,
DOI : 10.1088/0953-8984/5/23/018
Orthonormal orbitals for the representation of an arbitrary density, Physical Review A, vol.24, issue.2, pp.680-682, 1981. ,
DOI : 10.1103/PhysRevA.24.680
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, A796. [HJO14], 1965. ,
DOI : 10.1103/PhysRev.139.A796
Molecular Electronic-Structure Theory, 2014. ,
DOI : 10.1002/9781119019572
Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, pp.864-871, 1964. ,
DOI : 10.1103/PhysRev.136.B864
Effects of electron-electron and electron-phonon interactions on the one-electron states of solids, Solid State Phys, pp.1-181, 1970. ,
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, Physical Review B, vol.34, issue.8, pp.5390-5413, 1986. ,
DOI : 10.1103/PhysRevB.34.5390
The thermodynamic limit of quantum Coulomb systems Part I. General theory, Advances in Mathematics, vol.221, issue.2, pp.454-487, 2009. ,
DOI : 10.1016/j.aim.2008.12.010
URL : https://hal.archives-ouvertes.fr/hal-00334555
"Schr??dinger inequalities" and asymptotic behavior of the electron density of atoms and molecules, Physical Review A, vol.16, issue.5, pp.1782-1785, 1977. ,
DOI : 10.1103/PhysRevA.16.1782
A moment problem in L 1 approximation, Proc. Amer, pp.665-670, 1965. ,
On the spectra of Schrödinger multiparticle Hamiltonians, Helv. Phys. Acta, vol.39, pp.452-462, 1966. ,
Local field effects and the dielectric response matrix of insulators: A model, Phys. Rev. B, vol.9, issue.10, pp.4475-4484, 1974. ,
Perturbation Theory for Linear Operators, 2012. ,
Sánchez-Portal, Fully self-consistent GW and quasiparticle self-consistent GW for molecules, Phys. Rev. B, vol.81, p.85103, 2010. ,
Density functional theory of non-collinear magnetism, Journal of Physics F: Metal Physics, vol.18, issue.3, p.469, 1988. ,
DOI : 10.1088/0305-4608/18/3/018
Perturbation Theory for an Infinite Medium of Fermions. II, Physical Review, vol.121, issue.4, pp.950-956, 1961. ,
DOI : 10.1103/PhysRev.121.950
Analytic properties of Bloch waves and Wannier functions, Phys. Rev, vol.115, pp.809-821, 1959. ,
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, pp.1133-1138, 1965. ,
DOI : 10.1103/PhysRev.140.A1133
Quelques problèmes mathématiques en chimie quantique moléculaire, 1993. ,
Universal variational functionals of electron densities, firstorder density matrices, and natural spin-orbitals and solution of the vrepresentability problem, Proc. Natl. Acad. Sci. U.S.A, vol.76, issue.12, pp.6062-6065, 1979. ,
Density functionals for Coulomb systems, Int. J. Quantum Chem, vol.24, issue.3, pp.243-277, 1983. ,
The concentration-compactness principle in the calculus of variations . The locally compact case, part 1, Ann. Inst. H. Poincaré (C), vol.2, issue.1, pp.109-145, 1984. ,
A smooth, complex generalization of the Hobby- Rice theorem, Math. Jour, vol.62, pp.1133-1141, 2013. ,
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
Current densities in density-functional theory, Physical Review A, vol.88, issue.3, p.32516, 2013. ,
DOI : 10.1103/PhysRevA.88.032516
Ground-State Energy of a Many-Fermion System. II, Physical Review, vol.118, issue.5, pp.1417-1427, 1960. ,
DOI : 10.1103/PhysRev.118.1417
Fundamentals of time-dependent density functional theory, 2012. ,
DOI : 10.1007/978-3-642-23518-4
Special points for Brillouin-zone integrations, Physical Review B, vol.13, issue.12, pp.5188-5192, 1976. ,
DOI : 10.1103/PhysRevB.13.5188
Time-dependent density functional theory, Lecture Notes in Physics, vol.706, 2006. ,
URL : https://hal.archives-ouvertes.fr/hal-00438357
Causality and Dispersion Relations, Mathematics in Science and Engineering, vol.95, 1972. ,
Electronic excitations: density-functional versus many-body Green???s-function approaches, Reviews of Modern Physics, vol.74, issue.2, pp.601-659, 2002. ,
DOI : 10.1103/RevModPhys.74.601
Triviality of Bloch and Bloch???Dirac Bundles, Annales Henri Poincar??, vol.8, issue.5, pp.995-1011, 2007. ,
DOI : 10.1007/s00023-007-0326-8
Reduced-basis method for band structure calculations, Physical Review E, vol.76, issue.4, p.46704, 2007. ,
DOI : 10.1103/PhysRevE.76.046704
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, pp.3865-3868, 1996. ,
DOI : 10.1103/PhysRevLett.77.3865
A simple proof of the Hobby-Rice theorem, Proc. Amer, pp.82-84, 1976. ,
DOI : 10.1090/S0002-9939-1976-0425470-0
Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, pp.13244-13249, 1992. ,
DOI : 10.1103/PhysRevB.45.13244
Self-interaction correction to density-functional approximations for many-electron systems, Physical Review B, vol.23, issue.10, pp.5048-5079, 1981. ,
DOI : 10.1103/PhysRevB.23.5048
Calculations of Self-Energies and Dielectric Response Functions of Solids, Physical Review Letters, vol.74, issue.10, pp.1827-1830, 1995. ,
DOI : 10.1103/PhysRevLett.74.1827
Fully self-consistent GW calculations for molecules, Physical Review B, vol.81, issue.8, p.85103, 2010. ,
DOI : 10.1103/PhysRevB.81.085103
Methods of Modern Mathematical Physics, Analysis of Operators, vol.IV, 1978. ,
The GW space-time method for the self-energy of large systems, Comput. Phys. Commun, vol.117, issue.3, pp.211-228, 1999. ,
On the Lazarev?Lieb extension of the Hobby?Rice theorem, Adv. Math, vol.244, pp.16-22, 2013. ,
First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics, Physical Review Letters, vol.98, issue.19, p.98, 2007. ,
DOI : 10.1103/PhysRevLett.98.196405
Fully self-consistent GW calculations for atoms and molecules, Europhys. Lett, vol.76, pp.298-304, 2006. ,
Trace Ideals and Their Applications, Mathematical Surveys and Monographs, 2005. ,
A simplification of the Hartree-Fock method, Phys. Rev, vol.81, pp.385-390, 1951. ,
Solovej, Proof of the ionization conjecture in a reduced Hartree-Fock model, Invent. Math, vol.104, issue.1, pp.291-311, 1991. ,
Bounds in the Yukawa2 quantum field theory: Upper bound on the pressure, Hamiltonian bound and linear lower bound, Communications in Mathematical Physics, vol.93, issue.2, pp.99-114, 1975. ,
DOI : 10.1007/BF01629241
Computational complexity of interacting electrons and fundamental limitations of density functional??theory, Nature Physics, vol.8, issue.10, pp.1-8, 2009. ,
DOI : 10.1103/PhysRevA.78.012352
Dispersion relations and Schwartz's distributions, Annals of Physics, vol.5, issue.4, pp.391-398, 1958. ,
DOI : 10.1016/0003-4916(58)90008-3
Introduction to the Theory of Fourier Integrals, 1948. ,
-representability for prescribed density and paramagnetic current density, Physical Review A, vol.89, issue.1, p.12515, 2014. ,
DOI : 10.1103/PhysRevA.89.012515
URL : https://hal.archives-ouvertes.fr/hal-01082875
-representability of the exact solutions of the Schr??dinger equation for a two-electron quantum dot in a homogeneous magnetic field, Physical Review A, vol.80, issue.2, p.22517, 2009. ,
DOI : 10.1103/PhysRevA.80.022517
Consequences of extending 1-matrix energy functionals from pure-state representable to all ensemble representable 1 matrices A local exchange-correlation potential for the spin polarized case. I, J. Chem. Phys. J. Phys. C, vol.73, issue.5 13, pp.1629-1642, 1344. ,
within the random-phase approximation, Physical Review B, vol.54, issue.12, pp.8411-88, 1996. ,
DOI : 10.1103/PhysRevB.54.8411
Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators, Physical Review B, vol.37, issue.14, pp.8351-8362, 1988. ,
DOI : 10.1103/PhysRevB.37.8351
Density-functional theory in strong magnetic fields, Physical Review Letters, vol.59, issue.20, pp.2360-2363, 1987. ,
DOI : 10.1103/PhysRevLett.59.2360
Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields, Physical Review B, vol.37, issue.18, pp.10685-10696, 1988. ,
DOI : 10.1103/PhysRevB.37.10685
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, pp.58-1200, 1980. ,
DOI : 10.1139/p80-159
Regularity and Approximability of Electronic Wave Functions, Lecture Notes in Mathematics, vol.2000, 2010. ,
DOI : 10.1007/978-3-642-12248-4
A study of the spectrum of the Schrödinger operator for a system of several particles, Trudy Moskov. Mat. Obsc, vol.9, pp.81-120, 1960. ,