Variational projector augmented-wave method, Comptes Rendus Mathematique, vol.355, issue.6, p.2017 ,
DOI : 10.1016/j.crma.2017.05.004
URL : https://hal.archives-ouvertes.fr/hal-01637724
Projector augmented-wave method, Physical Review B, vol.44, issue.24, pp.17953-17979, 1994. ,
DOI : 10.1103/PhysRevB.44.13063
Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models, ESAIM: Mathematical Modelling and Numerical Analysis, vol.30, issue.2, pp.341-388, 2012. ,
DOI : 10.1002/mma.793
A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schr??dinger equations, Comptes Rendus Mathematique, vol.352, issue.11, pp.941-946, 2014. ,
DOI : 10.1016/j.crma.2014.09.014
A perturbation-method-based post-processing for the planewave discretization of Kohn???Sham models, Journal of Computational Physics, vol.307, pp.446-459, 2016. ,
DOI : 10.1016/j.jcp.2015.12.012
Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method, Numerische Mathematik, vol.43, issue.1, pp.663-706, 2014. ,
DOI : 10.1137/040616875
Adaptive Finite Element Approximations for Kohn--Sham Models, Multiscale Modeling & Simulation, vol.12, issue.4, pp.1828-1869, 2014. ,
DOI : 10.1137/130916096
URL : http://arxiv.org/pdf/1302.6896
Numerical analysis of finite dimensional approximations of Kohn???Sham models, Advances in Computational Mathematics, vol.28, issue.2, pp.225-256, 2013. ,
DOI : 10.1002/mma.793
Abstract, Communications in Computational Physics, vol.22, issue.01, pp.125-146, 2015. ,
DOI : 10.1016/j.cpc.2009.06.022
URL : https://hal.archives-ouvertes.fr/hal-00780803
Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations, ESAIM: Mathematical Modelling and Numerical Analysis, vol.49, issue.3, pp.755-785, 2015. ,
DOI : 10.1007/978-1-4612-4838-5
A posteriori analysis of a nonlinear Gross?Pitaevskii-type eigenvalue problem, IMA Journal of Numerical Analysis, p.1, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-00903715
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, Journal of Physics: Condensed Matter, vol.21, issue.39, p.395502, 2009. ,
DOI : 10.1088/0953-8984/21/39/395502
URL : https://hal.archives-ouvertes.fr/hal-00717147
Separable dual-space Gaussian pseudopotentials, Physical Review B, vol.44, issue.3, pp.1703-1710, 1996. ,
DOI : 10.1103/PhysRevB.44.8503
URL : http://arxiv.org/pdf/mtrl-th/9512004
ABINIT: First-principles approach to material and nanosystem properties, Computer Physics Communications, vol.180, issue.12, pp.1802582-2615, 2009. ,
DOI : 10.1016/j.cpc.2009.07.007
URL : https://digital.csic.es/bitstream/10261/95956/1/accesoRestringido.pdf
First-principles computation of material properties: the ABINIT software project, Computational Materials Science, vol.25, issue.3, pp.478-492, 2002. ,
DOI : 10.1016/S0927-0256(02)00325-7
Real-space adaptive-coordinate electronic-structure calculations, Physical Review B, vol.51, issue.4, pp.2229-2232, 1995. ,
DOI : 10.1103/PhysRevB.51.1456
URL : http://arxiv.org/pdf/mtrl-th/9506005
Wavefunction quality and error estimation of single-and multi-reference coupled-cluster and CI methods: the H4 model system, Chemical Physics Letters, vol.466, pp.4-6240, 2008. ,
Molecular electronic-structure theory, 2000. ,
DOI : 10.1002/9781119019572
<i>A posteriori</i> error estimator for adaptive local basis functions to solve Kohn???Sham density functional theory, Communications in Mathematical Sciences, vol.13, issue.7, pp.1741-1773, 2015. ,
DOI : 10.4310/CMS.2015.v13.n7.a5
URL : http://arxiv.org/pdf/1401.0920
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, pp.1133-1138, 1965. ,
DOI : 10.1103/PhysRev.119.1153
total-energy calculations using a plane-wave basis set, Physical Review B, vol.2, issue.16, pp.11169-11186, 1996. ,
DOI : 10.1016/0927-0256(94)90105-8
Error analysis and improvements of coupled-cluster theory, Theoretica Chimica Acta, vol.89, issue.4-5, pp.349-386, 1991. ,
DOI : 10.1007/BF01117418
Rate of convergence of basis expansions in quantum chemistry, AIP Conference Proceedings, vol.1504, issue.1, pp.15-30, 2012. ,
DOI : 10.1063/1.4771700
System implications of memory reliability in exascale computing, Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis on, SC '11, p.1, 2011. ,
DOI : 10.1145/2063384.2063445
error estimates for discontinuous Galerkin methods using non-polynomial basis functions Part I: Second order linear PDE, ESAIM: Mathematical Modelling and Numerical Analysis, vol.50, issue.4, pp.1193-1222, 2016. ,
DOI : 10.1051/m2an/2015069
URL : https://hal.archives-ouvertes.fr/hal-01223165
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 : 10.1126/science.271.5245.51
URL : https://hal.archives-ouvertes.fr/hal-00798321
Daubechies wavelets for linear scaling density functional theory, The Journal of Chemical Physics, vol.140, issue.20, p.140204110, 2014. ,
DOI : 10.1103/PhysRevB.82.035431
URL : https://hal.archives-ouvertes.fr/hal-01334186
Higher-order adaptive finite-element methods for Kohn???Sham density functional theory, Journal of Computational Physics, vol.253, pp.308-343, 2013. ,
DOI : 10.1016/j.jcp.2013.06.042
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
Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry, The Journal of Physical Chemistry A, vol.119, issue.21, pp.5288-5304, 2015. ,
DOI : 10.1021/jp509980w
Sources of error in DFT computations of C?C bond formation thermochemistries: ? ? ? transformations and error cancellation by DFT methods ,
Methods of modern mathematical physics. I. Functional analysis, 1972. ,
Error estimates for the Coupled Cluster method, ESAIM: Mathematical Modelling and Numerical Analysis, vol.63, issue.6, pp.1553-1582, 2013. ,
DOI : 10.1007/978-1-4612-0985-0
Numerical Methods for Electronic Structure Calculations of Materials, SIAM Review, vol.52, issue.1, pp.3-54, 2010. ,
DOI : 10.1137/060651653