D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Physical Review B, vol.26, issue.11, p.7892, 1990.
DOI : 10.1103/PhysRevB.26.4199

P. Blöchl, Projector augmented-wave method, Physical Review B, vol.44, issue.24, p.17953, 1994.
DOI : 10.1103/PhysRevB.44.13063

K. Lejaeghere, Reproducibility in density functional theory calculations of solids, Science, vol.40, issue.5, p.3000, 2016.
DOI : 10.1103/PhysRevB.40.2980

P. Giannozzi, 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

L. Lin, Adaptively Compressed Exchange Operator, Journal of Chemical Theory and Computation, vol.12, issue.5, p.2242, 2016.
DOI : 10.1021/acs.jctc.6b00092

K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser et al., van der Waals forces in density functional theory: a review of the vdW-DF method, Reports on Progress in Physics, vol.78, issue.6, p.66501, 2015.
DOI : 10.1088/0034-4885/78/6/066501

S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, p.1787, 2006.
DOI : 10.1007/s002140050244

A. Tkatchenko and M. Schefer, Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data, Physical Review Letters, vol.102, issue.7, p.73005, 2009.
DOI : 10.1039/b600027d

URL : http://doi.org/10.1103/physrevlett.102.073005

A. D. Becke and E. Johnson, Exchange-hole dipole moment and the dispersion interaction revisited, The Journal of Chemical Physics, vol.127, issue.15, p.154108, 2007.
DOI : 10.1080/00268978000102751

E. Johnson, Non-covalent Interactions in Quantum Chemistry and Physics ed A Otero-de-la-Roza and G DiLabio, pp.215-263, 2017.

G. Sclauzero, D. Corso, and A. , calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity, Physical Review B, vol.87, issue.8, p.85108, 2013.
DOI : 10.1103/PhysRevLett.76.2141

B. Himmetoglu, R. M. Wentzcovitch, and M. Cococcioni, First-principles study of electronic and structural properties of CuO, Physical Review B, vol.84, issue.11, p.115108, 2011.
DOI : 10.1088/0953-8984/23/4/045004

A. Dal-corso, Projector augmented-wave method: Application to relativistic spin-density functional theory, Physical Review B, vol.82, issue.7, p.75116, 2010.
DOI : 10.1103/PhysRevB.32.8412

A. Dal-corso, Projector augmented wave method with spin-orbit coupling: Applications to simple solids and zincblende-type semiconductors, Physical Review B, vol.86, issue.8, p.85135, 2012.
DOI : 10.1103/PhysRevB.41.8333

O. Andreussi, I. Dabo, and M. , Revised self-consistent continuum solvation in electronic-structure calculations, The Journal of Chemical Physics, vol.136, issue.6, p.64102, 2012.
DOI : 10.1021/ar800187p

URL : https://hal.archives-ouvertes.fr/hal-00655013

O. Andreussi and N. Marzari, Electrostatics of solvated systems in periodic boundary conditions, Physical Review B, vol.90, issue.24, p.245101, 2014.
DOI : 10.1103/PhysRevLett.82.3296

I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni, Self-consistent continuum solvation for optical absorption of complex molecular systems in solution, The Journal of Chemical Physics, vol.142, issue.3, p.34111, 2015.
DOI : 10.1021/jp1097487

B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni, Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy, Physical Review Letters, vol.67, issue.11, p.113001, 2006.
DOI : 10.1063/1.436624

URL : https://hal.archives-ouvertes.fr/hal-00022673

D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, Turbo charging time-dependent density-functional theory with Lanczos chains, The Journal of Chemical Physics, vol.128, issue.15, p.154105, 2008.
DOI : 10.1103/PhysRevA.60.262

URL : http://aip.scitation.org/doi/pdf/10.1063/1.2899649

O. B. Malcio?lu, R. Gebauer, D. Rocca, and S. Baroni, turboTDDFT ??? A code for the simulation of molecular spectra using the Liouville???Lanczos approach to time-dependent density-functional perturbation theory, Computer Physics Communications, vol.182, issue.8, p.1744, 2011.
DOI : 10.1016/j.cpc.2011.04.020

X. Ge, S. Binnie, D. Rocca, R. Gebauer, and S. Baroni, turboTDDFT 2.0???Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory, Computer Physics Communications, vol.185, issue.7, p.2080, 2014.
DOI : 10.1016/j.cpc.2014.03.005

URL : https://hal.archives-ouvertes.fr/hal-01521317

I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory, Physical Review B, vol.88, issue.6, p.64301, 2013.
DOI : 10.1103/PhysRevB.85.045116

URL : http://arxiv.org/pdf/1305.6233

I. Timrov, N. Vast, R. Gebauer, and S. Baroni, , 064301 (2013)], Physical Review B, vol.91, issue.13, p.139901, 2015.
DOI : 10.1088/0953-8984/21/39/395502

I. Timrov, N. Vast, R. Gebauer, and S. Baroni, turboEELS???A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville???Lanczos approach to time-dependent density-functional perturbation theory, Computer Physics Communications, vol.196, p.460, 2015.
DOI : 10.1016/j.cpc.2015.05.021

S. Poncé, E. Margine, C. Verdi, and F. Giustino, EPW: Electron???phonon coupling, transport and superconducting properties using maximally localized Wannier functions, Computer Physics Communications, vol.209, p.116, 2016.
DOI : 10.1016/j.cpc.2016.07.028

G. Fugallo, M. Lazzeri, L. Paulatto, and F. Mauri, variational approach for evaluating lattice thermal conductivity, Physical Review B, vol.111, issue.4, p.45430, 2013.
DOI : 10.1088/0022-3719/8/21/003

URL : https://hal.archives-ouvertes.fr/hal-00998461

N. Varini, D. Ceresoli, L. Martin-samos, I. Girotto, and C. Cavazzoni, Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car???Parrinello calculations, Computer Physics Communications, vol.184, issue.8, p.1827, 2013.
DOI : 10.1016/j.cpc.2013.03.003

D. Corso and A. Http, Pseudopotentials periodic table: From H to Pu, Computational Materials Science, vol.95, p.337, 2015.
DOI : 10.1016/j.commatsci.2014.07.043

S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, Journal of Computational Physics, vol.117, issue.1, p.1, 1995.
DOI : 10.1006/jcph.1995.1039

C. Ma, L. Martin-samos, S. Fabris, A. Laio, and S. Piccinin, QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO ??and LAMMPS, Computer Physics Communications, vol.195, p.191, 2015.
DOI : 10.1016/j.cpc.2015.04.024

M. Ceriotti, J. More, and D. Manolopoulos, i-PI: A Python interface for ab initio path integral molecular dynamics simulations, Computer Physics Communications, vol.185, issue.3, p.1019, 2014.
DOI : 10.1016/j.cpc.2013.10.027

URL : http://arxiv.org/pdf/1402.1045

X. Wu, A. Selloni, and R. Car, implementation of exact exchange in extended insulating systems, Physical Review B, vol.57, issue.8, p.85102, 2009.
DOI : 10.1103/PhysRev.139.A796

R. Distasio, . Jr, B. Santra, Z. Li, X. Wu et al., structure of liquid water, The Journal of Chemical Physics, vol.5, issue.8, p.84502, 2014.
DOI : 10.1088/0953-8984/26/21/213202

M. Marsili and P. Umari, Method for the fast evaluation of Fock exchange for nonlocalized wave functions, Physical Review B, vol.87, issue.20, p.205110, 2013.
DOI : 10.1063/1.1839852

J. Paier, R. Hirschl, M. Marsman, and G. Kresse, The Perdew???Burke???Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set, The Journal of Chemical Physics, vol.2, issue.23, p.234102, 2005.
DOI : 10.1063/1.1367373

A. Damle, L. Lin, and Y. L. , Compressed Representation of Kohn???Sham Orbitals via Selected Columns of the Density Matrix, Journal of Chemical Theory and Computation, vol.11, issue.4, p.1463, 2015.
DOI : 10.1021/ct500985f

N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Physical Review B, vol.1, issue.20, p.12847, 1997.
DOI : 10.1103/PhysRevB.1.910

M. Sharma, Y. Wu, and R. Car, Ab initio molecular dynamics with maximally localized Wannier functions, International Journal of Quantum Chemistry, vol.103, issue.6, p.821, 2003.
DOI : 10.1002/qua.10633

B. Santra, R. Distasio, . Jr, F. Martelli, and R. Car, liquid water, Molecular Physics, vol.5, issue.17-18, p.2829, 2015.
DOI : 10.1103/PhysRevLett.76.928

R. Car and M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory, Physical Review Letters, vol.26, issue.22, p.2471, 1985.
DOI : 10.1103/PhysRevB.26.3259

R. French, Long range interactions in nanoscale science, Reviews of Modern Physics, vol.11, issue.2, p.1887, 2010.
DOI : 10.1103/PhysRevLett.87.096104

S. Grimme, A. J. Ehrlich, S. Krieg, and S. , parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, The Journal of Chemical Physics, vol.16, issue.15, p.154104, 2010.
DOI : 10.1039/b803508c

A. Tkatchenko, R. Distasio, . Jr, R. Car, and M. Schefer, Accurate and Efficient Method for Many-Body van der Waals Interactions, Physical Review Letters, vol.108, issue.23, p.236402, 2012.
DOI : 10.1103/PhysRevB.82.081101

URL : http://doi.org/10.1103/physrevlett.108.236402

M. A. Blood-forsythe, T. Markovich, R. Distasio, . Jr, R. Car et al., Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions, Chem. Sci., vol.16, issue.3, p.1712, 2016.
DOI : 10.1109/MCSE.2014.80

M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. Lundqvist, Van der Waals Density Functional for General Geometries, Physical Review Letters, vol.21, issue.24, p.246401, 2004.
DOI : 10.1021/ja0105212

URL : http://arxiv.org/pdf/cond-mat/0402105v1.pdf

D. C. Langreth and J. Perdew, Exchange-correlation energy of a metallic surface: Wave-vector analysis, Physical Review B, vol.5, issue.6, p.2884, 1977.
DOI : 10.1088/0022-3719/5/13/012

T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard et al., Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond, Physical Review B, vol.71, issue.12, p.125112, 2007.
DOI : 10.1103/PhysRevLett.76.1780

G. Román-pérez and J. Soler, Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes, Physical Review Letters, vol.103, issue.9, p.96102, 2009.
DOI : 10.1103/PhysRevLett.77.3865

R. Sabatini, E. Küçükbenli, B. Kolb, T. Thonhauser, and . De-gironcoli, Structural evolution of amino acid crystals under stress from a non-empirical density functional, Journal of Physics: Condensed Matter, vol.24, issue.42, p.424209, 2012.
DOI : 10.1088/0953-8984/24/42/424209

T. Thonhauser, S. Zuluaga, C. A. Arter, K. Berland, E. Schröder et al., Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks, Physical Review Letters, vol.115, issue.13, p.136402, 2015.
DOI : 10.1103/PhysRevB.87.094407

V. Cooper, Van der Waals density functional: An appropriate exchange functional, Physical Review B, vol.81, issue.16, p.161104, 2010.
DOI : 10.1039/b810189b

J. Klime?, D. R. Bowler, and A. Michaelides, Chemical accuracy for the van der Waals density functional, Journal of Physics: Condensed Matter, vol.22, issue.2, p.22201, 2010.
DOI : 10.1088/0953-8984/22/2/022201

J. Klime?, D. R. Bowler, and A. Michaelides, Van der Waals density functionals applied to solids, Physical Review B, vol.83, issue.19, p.195131, 2011.
DOI : 10.1088/0953-8984/20/6/064208

K. Berland and P. Hyldgaard, Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional, Physical Review B, vol.89, issue.3, p.35412, 2014.
DOI : 10.1103/PhysRevLett.103.196401

K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. Langreth, Higher-accuracy van der Waals density functional, Physical Review B, vol.82, issue.8, p.81101, 2010.
DOI : 10.1103/PhysRevA.81.062708

URL : http://arxiv.org/pdf/1003.5255

I. Hamada and M. Otani, Comparative van der Waals density-functional study of graphene on metal surfaces, Physical Review B, vol.82, issue.15, p.153412, 2010.
DOI : 10.1063/1.3231440

O. A. Vydrov and V. Voorhis, Nonlocal van der Waals density functional: The simpler the better, The Journal of Chemical Physics, vol.133, issue.24, p.244103, 2010.
DOI : 10.1103/PhysRevB.81.161104

URL : http://arxiv.org/pdf/1009.1421

J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, p.3865, 1996.
DOI : 10.1063/1.446965

J. Perdew and W. Yue, Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Physical Review B, vol.14, issue.12, p.8800, 1986.
DOI : 10.1016/S0092-640X(74)80016-1

A. Otero-de-la-roza and E. Johnson, Van der Waals interactions in solids using the exchange-hole dipole moment model, The Journal of Chemical Physics, vol.136, issue.17, p.174109, 2012.
DOI : 10.1016/0038-1098(80)90872-8

F. Hirshfeld, Bonded-atom fragments for describing molecular charge densities, Theoretica Chimica Acta, vol.38, issue.2, p.129, 1977.
DOI : 10.1007/BF00549096

J. Hermann, R. Distasio, . Jr, and A. Tkatchenko, First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications, Chemical Reviews, vol.117, issue.6, p.4714, 2017.
DOI : 10.1021/acs.chemrev.6b00446

N. Ferri, R. Distasio, . Jr, A. Ambrosetti, R. Car et al., Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional, Physical Review Letters, vol.2, issue.17, p.176802, 2015.
DOI : 10.1103/PhysRevLett.108.236402

M. Cococcioni and S. De-gironcoli, method, Physical Review B, vol.17, issue.3, p.35105, 2005.
DOI : 10.1029/JB095iB13p21549

B. Himmetoglu, F. A. De-gironcoli, S. Cococcioni, and M. , Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems, International Journal of Quantum Chemistry, vol.135, issue.155, p.14, 2014.
DOI : 10.1063/1.3660353

S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide:??????An LSDA+U study, Physical Review B, vol.50, issue.3, p.1505, 1998.
DOI : 10.1103/PhysRevB.50.5041

A. I. Liechtenstein, V. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, Physical Review B, vol.71, issue.8, p.5467, 1995.
DOI : 10.1103/PhysRevLett.71.3214

H. Nguyen and S. De-gironcoli, Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory, Physical Review B, vol.13, issue.20, p.205114, 2009.
DOI : 10.1103/PhysRevB.69.045111

N. Colonna, M. Hellgren, and S. De-gironcoli, Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations, Physical Review B, vol.90, issue.12, p.125150, 2014.
DOI : 10.1016/S0009-2614(97)01392-4

URL : http://arxiv.org/pdf/1409.0354

N. L. Nguyen, N. Colonna, and S. De-gironcoli, self-consistent total-energy calculations within the EXX/RPA formalism, Physical Review B, vol.90, issue.4, p.45138, 2014.
DOI : 10.1126/science.1174326

S. Baroni, P. Giannozzi, and A. Testa, Green???s-function approach to linear response in solids, Physical Review Letters, vol.1, issue.18, p.1861, 1987.
DOI : 10.1103/PhysRevB.1.910

P. Giannozzi, S. De-gironcoli, P. Pavone, and S. Baroni, calculation of phonon dispersions in semiconductors, Physical Review B, vol.34, issue.9, p.7231, 1991.
DOI : 10.1103/PhysRevB.34.7140

X. Gonze, Adiabatic density-functional perturbation theory, Physical Review A, vol.16, issue.2, p.1096, 1995.
DOI : 10.1103/PhysRevB.16.5212

S. Baroni, S. De-gironcoli, D. Corso, A. Giannozzi, and P. , Phonons and related crystal properties from density-functional perturbation theory, Reviews of Modern Physics, vol.65, issue.220, p.515, 2001.
DOI : 10.1103/PhysRevLett.65.353

R. Sternheimer, Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions, Physical Review, vol.19, issue.4, p.951, 1954.
DOI : 10.1063/1.1748292

G. Mahan, Modified Sternheimer equation for polarizability, Physical Review A, vol.64, issue.5, p.1780, 1980.
DOI : 10.1016/0009-2614(79)87292-9

W. Zernik, Two-Photon Ionization of Atomic Hydrogen, Physical Review, vol.73, issue.1A, p.51, 1964.
DOI : 10.1103/PhysRev.73.1002

S. Baroni and A. Quattropani, On the Green's function technique for the study of multiphoton transitions in atoms, Il Nuovo Cimento D, vol.7, issue.1, p.89, 1985.
DOI : 10.1002/andp.19303990604

C. Jamorski, M. E. Casida, and D. Salahub, as a case study, The Journal of Chemical Physics, vol.69, issue.13, p.5134, 1996.
DOI : 10.1063/1.460038

A. D. Mclachlan and M. Ball, Time-Dependent Hartree???Fock Theory for Molecules, Reviews of Modern Physics, vol.31, issue.3, p.844, 1964.
DOI : 10.1016/0029-5582(62)90741-1

H. Hübener and F. Giustino, Linear optical response of finite systems using multishift linear system solvers, The Journal of Chemical Physics, vol.141, issue.4, p.44117, 2014.
DOI : 10.1016/S0081-1947(08)60505-6

D. Rocca, D. Lu, and G. Galli, calculations of optical absorption spectra: Solution of the Bethe???Salpeter equation within density matrix perturbation theory, The Journal of Chemical Physics, vol.78, issue.16, p.164109, 2010.
DOI : 10.1103/PhysRevB.79.235114

D. Rocca, Y. Ping, R. Gebauer, and G. Galli, Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems, Physical Review B, vol.85, issue.4, p.45116, 2012.
DOI : 10.1103/PhysRevB.63.125201

M. Marsili, E. Mosconi, D. Angelis, F. Umari, and P. , scaling: Excitonic effects in dye-sensitized solar cells, Physical Review B, vol.95, issue.7, p.75415, 2017.
DOI : 10.1103/PhysRevB.77.235428

M. Govoni and G. Galli, Large Scale GW Calculations, Journal of Chemical Theory and Computation, vol.11, issue.6, p.2680, 2015.
DOI : 10.1021/ct500958p

URL : http://doi.org/10.1021/ct500958p

R. Sabatini, E. Küçükbenli, C. Pham, and . De-gironcoli, Phonons in nonlocal van der Waals density functional theory, Physical Review B, vol.93, issue.23, p.235120, 2016.
DOI : 10.1103/PhysRevB.5.4951

M. Blanchard, E. Balan, P. Giura, K. Beneut, H. Yi et al., Infrared spectroscopic properties of goethite: anharmonic broadening, long-range electrostatic effects and Al substitution, Physics and Chemistry of Minerals, vol.62, issue.3, p.289, 2014.
DOI : 10.1127/0935-1221/01/0013-0343

URL : https://hal.archives-ouvertes.fr/hal-00981612

M. Blanchard, Reduced partition function ratios of iron and oxygen in goethite, Geochimica et Cosmochimica Acta, vol.151, p.19, 2014.
DOI : 10.1016/j.gca.2014.12.006

URL : https://hal.archives-ouvertes.fr/hal-01096956

G. Shukla, Z. Wu, H. Hsu, A. Floris, M. Cococcioni et al., -bearing bridgmanite, Geophysical Research Letters, vol.379, issue.6186, p.1741, 2015.
DOI : 10.1016/j.epsl.2013.07.034

URL : http://onlinelibrary.wiley.com/doi/10.1002/2014GL062888/pdf

G. Shukla and R. Wentzcovitch, Spin crossover in (Mg,Fe3+)(Si,Fe3+)O3 bridgmanite: Effects of disorder, iron concentration, and temperature, Physics of the Earth and Planetary Interiors, vol.260, p.53, 2016.
DOI : 10.1016/j.pepi.2016.09.003

G. Shukla, M. Cococcioni, and R. Wentzcovitch, - and Al-bearing bridgmanite: Effects of iron spin crossover, Geophysical Research Letters, vol.379, issue.29, p.5661, 2016.
DOI : 10.1016/j.epsl.2013.07.034

E. Runge and E. Gross, Density-Functional Theory for Time-Dependent Systems, Physical Review Letters, vol.140, issue.12, p.997, 1984.
DOI : 10.1103/PhysRev.140.A1133

M. Marques, N. T. Maitra, F. M. Nogueira, E. Gross, and A. Rubio, Fundamentals of Time-Dependent Density Functional Theory, Lecture Notes in Physics, vol.837
DOI : 10.1007/978-3-642-23518-4

S. Baroni and R. Gebauer, The Liouville?Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory in Lecture Notes in Physics, pp.375-90

J. Tobik, D. Corso, and A. , Electric fields with ultrasoft pseudo-potentials: Applications to benzene and anthracene, The Journal of Chemical Physics, vol.20, issue.21, p.9934, 2004.
DOI : 10.1016/S0166-1280(96)04665-9

R. Haydock, V. Heine, and M. Kelly, C: Solid State Phys, J. Phys, vol.5, p.2845, 1972.

R. Haydock, V. Heine, and M. Kelly, C: Solid State Phys, J. Phys, vol.8, p.2591, 1975.

M. Grüning, A. Marini, and X. Gonze, Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems, Computational Materials Science, vol.50, issue.7, p.2148, 2011.
DOI : 10.1016/j.commatsci.2011.02.021

E. 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, p.87, 1975.
DOI : 10.1016/0021-9991(75)90065-0

G. Onida, L. Reining, and A. Rubio, Electronic excitations: density-functional versus many-body Green???s-function approaches, Reviews of Modern Physics, vol.41, issue.118, p.601, 2002.
DOI : 10.1002/pssb.19700410103

URL : https://digital.csic.es/bitstream/10261/98472/1/Electronic%20excitations.pdf

I. Timrov, M. Markov, T. Gorni, M. Raynaud, O. Motornyi et al., study of electron energy loss spectra of bulk bismuth up to 100 eV, Physical Review B, vol.95, issue.9, p.94301, 2017.
DOI : 10.1103/PhysRevB.91.125129

M. S. Hybertsen and S. Louie, First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators, Physical Review Letters, vol.17, issue.13, p.1418, 1985.
DOI : 10.1088/0022-3719/17/9/008

L. Reining, G. Onida, and R. W. Godby, self-energy calculations for large supercells, Physical Review B, vol.75, issue.8, p.4301, 1997.
DOI : 10.1103/PhysRevLett.75.818

H. F. Wilson, D. Lu, F. Gygi, and G. Galli, Iterative calculations of dielectric eigenvalue spectra, Physical Review B, vol.28, issue.24, p.245106, 2009.
DOI : 10.1103/PhysRevB.37.8351

F. Giustino, M. L. Cohen, and S. Louie, GW method with the self-consistent Sternheimer equation, Physical Review B, vol.7, issue.11, p.115105, 2010.
DOI : 10.1002/nla.499

P. Umari and S. Fabris, Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules, The Journal of Chemical Physics, vol.136, issue.17, p.174310, 2012.
DOI : 10.1103/PhysRevB.84.075103

P. Umari, E. Mosconi, and D. Angelis, Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications, Scientific Reports, vol.21, issue.1, p.4467, 2014.
DOI : 10.1088/0953-8984/21/39/395502

URL : http://www.nature.com/articles/srep04467.pdf

F. Caruso, H. Lambert, and F. Giustino, Band Structures of Plasmonic Polarons, Physical Review Letters, vol.114, issue.14, p.146404, 2015.
DOI : 10.1103/PhysRevB.79.245103

H. Lambert and F. Giustino, Sternheimer-GW method for quasiparticle calculations using plane waves, Physical Review B, vol.6, issue.7, p.75117, 2013.
DOI : 10.1103/PhysRevB.82.045108

C. J. Pickard and F. Mauri, All-electron magnetic response with pseudopotentials: NMR chemical shifts, Physical Review B, vol.13, issue.24, p.245101, 2001.
DOI : 10.1103/PhysRevB.13.5188

C. J. Pickard and F. Mauri, Tensor in Solids: Defects in Quartz, Physical Review Letters, vol.83, issue.8, p.86403, 2002.
DOI : 10.1021/j100489a030

H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz, Electric-field-gradient calculations using the projector augmented wave method, Physical Review B, vol.33, issue.23, p.14690, 1998.
DOI : 10.1103/PhysRevB.33.8822

J. W. Zwanziger, Computation of M??ssbauer isomer shifts from first principles, Journal of Physics: Condensed Matter, vol.21, issue.19, p.195501, 2009.
DOI : 10.1088/0953-8984/21/19/195501

M. S. Bahramy, M. Sluiter, and K. , Pseudopotential hyperfine calculations through perturbative core-level polarization, Physical Review B, vol.96, issue.3, p.35124, 2007.
DOI : 10.1103/PhysRevLett.58.1486

H. J. Von-bardeleben, J. L. Cantin, H. Vrielinck, F. Callens, L. Binet et al., in GaN: High frequency EPR and ENDOR study, Physical Review B, vol.121, issue.8, p.85203, 2014.
DOI : 10.1103/PhysRevB.61.3863

R. Pigliapochi, A. J. Pell, I. D. Seymour, C. P. Grey, D. Ceresoli et al., DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids, Physical Review B, vol.209, issue.5, p.54412, 2017.
DOI : 10.1088/0370-1328/80/6/119

J. R. Yates, C. J. Pickard, and F. Mauri, Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials, Physical Review B, vol.9, issue.2, p.24401, 2007.
DOI : 10.1103/PhysRevLett.88.086403

E. Küçükbenli, K. Sonkar, N. Sinha, and S. De-gironcoli, C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces, The Journal of Physical Chemistry A, vol.116, issue.14, p.3765, 2012.
DOI : 10.1021/jp3019974

S. De-gironcoli, Lattice dynamics of metals from density-functional perturbation theory, Physical Review B, vol.19, issue.10, p.6773, 1995.
DOI : 10.1103/PhysRevB.19.6142

D. Xiao, J. Shi, and . Niu, Berry Phase Correction to Electron Density of States in Solids, Physical Review Letters, vol.95, issue.13, p.137204, 2005.
DOI : 10.1016/j.physletb.2005.04.004

T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta, Orbital Magnetization in Periodic Insulators, Physical Review Letters, vol.95, issue.13, p.137205, 2005.
DOI : 10.1103/PhysRevB.66.104108

URL : http://arxiv.org/pdf/cond-mat/0505518

T. Thonhauser, D. Ceresoli, A. A. Mostoo, N. Marzari, R. Resta et al., A converse approach to the calculation of NMR shielding tensors, The Journal of Chemical Physics, vol.131, issue.10, p.101101, 2009.
DOI : 10.1063/1.445869

D. Ceresoli, U. Gerstmann, A. P. Seitsonen, and F. Mauri, First-principles theory of orbital magnetization, Physical Review B, vol.81, issue.6, p.60409, 2010.
DOI : 10.1016/0375-9601(92)90206-2

B. George, Atomic Structure of Interface States in Silicon Heterojunction Solar Cells, Physical Review Letters, vol.110, issue.13, p.136803, 2013.
DOI : 10.1103/PhysRevB.58.15548

Z. Bodrog and A. Gali, The spin???spin zero-field splitting tensor in the projector-augmented-wave method, Journal of Physics: Condensed Matter, vol.26, issue.1, p.15305, 2014.
DOI : 10.1088/0953-8984/26/1/015305

C. Gougoussis, C. M. Seitsonen, A. P. Mauri, and F. , compounds, Physical Review B, vol.45, issue.7, p.75102, 2009.
DOI : 10.1103/PhysRevB.72.224503

URL : https://hal.archives-ouvertes.fr/hal-00651374

C. Gougoussis, C. M. Seitsonen, A. Brouder, C. Shukla, A. Mauri et al., -edge x-ray absorption spectroscopy, Physical Review B, vol.79, issue.4, p.45118, 2009.
DOI : 10.1103/PhysRevB.33.7267

O. Bun?u and C. M. , edges, Physical Review B, vol.84, issue.20, p.205105, 2013.
DOI : 10.1088/0953-8984/2/3/018

M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri, -quartz, Physical Review B, vol.85, issue.19, p.195107, 2002.
DOI : 10.1103/PhysRevLett.85.2613

G. Fratesi, V. Lanzilotto, L. Floreano, and G. Brivio, Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules, The Journal of Physical Chemistry C, vol.117, issue.13, p.6632, 2013.
DOI : 10.1021/jp312569q

G. Fratesi, V. Lanzilotto, S. Stranges, M. Alagia, G. P. Brivio et al., High resolution NEXAFS of perylene and PTCDI: a surface science approach to molecular orbital analysis, Physical Chemistry Chemical Physics, vol.603, issue.28, p.14834, 2014.
DOI : 10.1016/j.susc.2009.08.024

G. Deinzer, G. Birner, and D. Strauch, calculation of the linewidth of various phonon modes in germanium and silicon, Physical Review B, vol.23, issue.14, p.144304, 2003.
DOI : 10.1103/PhysRevB.23.5048

M. Calandra, M. Lazzeri, and F. Mauri, Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra, Physica C: Superconductivity, vol.456, issue.1-2, p.38, 2007.
DOI : 10.1016/j.physc.2007.01.021

URL : https://hal.archives-ouvertes.fr/hal-00651254

J. Callaway, Model for Lattice Thermal Conductivity at Low Temperatures, Physical Review, vol.68, issue.4, p.1046, 1959.
DOI : 10.1088/0370-1298/68/12/303

M. Markov, J. Sjakste, G. Fugallo, L. Paulatto, M. Lazzeri et al., Nanoscale mechanisms for the reduction of heat transport in bismuth, Physical Review B, vol.5, issue.6, p.64301, 2016.
DOI : 10.1063/1.3593193

URL : https://hal.archives-ouvertes.fr/hal-01284828

G. Fugallo, A. Cepellotti, L. Paulatto, M. Lazzeri, N. Marzari et al., Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths, Nano Letters, vol.14, issue.11, p.6109, 2014.
DOI : 10.1021/nl502059f

W. Li, J. Carrete, N. A. Katcho, and N. Mingo, ShengBTE: A solver of the Boltzmann transport equation for phonons, Computer Physics Communications, vol.185, issue.6, pp.1747-58, 2014.
DOI : 10.1016/j.cpc.2014.02.015

F. Giustino, Electron-phonon interactions from first principles, Reviews of Modern Physics, vol.16, issue.1, p.15003, 2017.
DOI : 10.1103/PhysRevB.45.3376

URL : http://arxiv.org/pdf/1603.06965

N. Marzari, A. A. Mostoo, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Reviews of Modern Physics, vol.84, issue.4, p.1419, 2012.
DOI : 10.1002/cphc.200500133

URL : http://arxiv.org/pdf/1112.5411

A. A. Mostoo, J. R. Yates, G. Pizzi, Y. S. Lee, I. Souza et al., An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, Computer Physics Communications, vol.185, issue.8, p.2309, 2014.
DOI : 10.1016/j.cpc.2014.05.003

P. Umari and A. Pasquarello, Molecular Dynamics in a Finite Homogeneous Electric Field, Physical Review Letters, vol.79, issue.15, p.157602, 2002.
DOI : 10.1103/PhysRevB.57.14133

Y. Wang, S. Shang, Z. K. Liu, and L. Chen, Mixed-space approach for calculation of vibration-induced dipole-dipole interactions, Physical Review B, vol.85, issue.22, p.224303, 2012.
DOI : 10.1088/0022-3719/3/5/017

R. King-smith and D. Vanderbilt, Theory of polarization of crystalline solids, Physical Review B, vol.43, issue.3, p.1651, 1993.
DOI : 10.1103/PhysRevLett.43.1494

P. Umari, X. Gonze, and A. Pasquarello, Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum, Physical Review Letters, vol.88, issue.317, p.27401, 2003.
DOI : 10.1103/PhysRevLett.88.125901

J. Tomasi, B. Mennucci, and C. R. , Quantum Mechanical Continuum Solvation Models, Chemical Reviews, vol.105, issue.8, p.2999, 2005.
DOI : 10.1021/cr9904009

J. L. Fattebert and F. Gygi, Density functional theory for efficientab initio molecular dynamics simulations in solution, Journal of Computational Chemistry, vol.114, issue.6, p.662, 2002.
DOI : 10.1021/ja00031a073

G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, and S. Goedecker, A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments, The Journal of Chemical Physics, vol.30, issue.1, p.14103, 2016.
DOI : 10.1016/j.cpc.2013.02.024

C. Dupont, O. Andreussi, and M. , Self-consistent continuum solvation (SCCS): The case of charged systems, The Journal of Chemical Physics, vol.139, issue.21, p.214110, 2013.
DOI : 10.1021/jp020847c

O. Andreussi, I. Dabo, G. Fisicaro, S. Goedecker, I. Timrov et al., a library for environment effect in rst-principles simulations of materials www.quantum-environ

M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Electronic-Enthalpy Functional for Finite Systems Under Pressure, Physical Review Letters, vol.265, issue.14, p.145501, 2005.
DOI : 10.1103/RevModPhys.75.863

URL : https://hal.archives-ouvertes.fr/hal-00019384

D. A. Scherlis, J. L. Fattebert, F. Gygi, M. Cococcioni, and M. , A unified electrostatic and cavitation model for first-principles molecular dynamics in solution, The Journal of Chemical Physics, vol.1993, issue.7, p.74103, 2006.
DOI : 10.1063/1.1423331

I. Dabo, B. Kozinsky, N. Singh-miller, and N. Marzari, Electrostatics in periodic boundary conditions and real-space corrections, Physical Review B, vol.77, issue.11, p.115139, 2008.
DOI : 10.1103/PhysRevB.41.7892

URL : https://hal.archives-ouvertes.fr/hal-00717151

A. Laio, J. Vandevondele, and R. , A Hamiltonian electrostatic coupling scheme for hybrid Car???Parrinello molecular dynamics simulations, The Journal of Chemical Physics, vol.110, issue.16, p.6941, 2002.
DOI : 10.1021/bi991469d

A. Macdonald and S. Vosko, C: Solid State Phys, J. Phys, vol.12, p.2977, 1979.

A. K. Rajagopal and J. Callaway, Inhomogeneous Electron Gas, Physical Review B, vol.1, issue.5, p.1912, 1973.
DOI : 10.1007/BF02770574

T. Brumme, C. M. Mauri, and F. , Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration, Physical Review B, vol.89, issue.24, p.245406, 2014.
DOI : 10.1103/PhysRevLett.103.077004

URL : https://hal.archives-ouvertes.fr/hal-01502509

M. Topsakal and S. Ciraci, Effects of static charging and exfoliation of layered crystals, Physical Review B, vol.85, issue.4, p.45121, 2012.
DOI : 10.1063/1.3353968

J. Neugebauer and M. Schefer, Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111), Physical Review B, vol.68, issue.24, p.16067, 1992.
DOI : 10.1103/PhysRevLett.68.2786

B. Meyer and D. Vanderbilt, surfaces in external electric fields, Physical Review B, vol.55, issue.288, p.205426, 2001.
DOI : 10.1103/PhysRevB.60.836

I. ?tich, R. Car, M. Parrinello, and S. Baroni, Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation, Physical Review B, vol.59, issue.8, p.4997, 1989.
DOI : 10.1103/PhysRevLett.59.1136

O. Jepsen and O. Andersen, The electronic structure of h.c.p. Ytterbium, Solid State Communications, vol.9, issue.20, p.1763, 1971.
DOI : 10.1016/0038-1098(71)90313-9

P. E. Blöchl, O. Jepsen, and O. Andersen, Improved tetrahedron method for Brillouin-zone integrations, Physical Review B, vol.3, issue.23, p.16223, 1994.
DOI : 10.1088/0953-8984/3/33/002

M. Kawamura, Y. Gohda, and S. Tsuneyuki, Improved tetrahedron method for the Brillouin-zone integration applicable to response functions, Physical Review B, vol.89, issue.9, p.94515, 2014.
DOI : 10.1103/PhysRevB.72.024545

T. Hahn, International Tables for Crystallography Volume A: Space-Group Symmetry, 2005.

A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang et al., The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science, Journal of Physics: Condensed Matter, vol.26, issue.21, p.213201, 2014.
DOI : 10.1088/0953-8984/26/21/213201

L. Martin-samos and G. Bussi, SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation, Computer Physics Communications, vol.180, issue.8, p.1416, 2009.
DOI : 10.1016/j.cpc.2009.02.005

J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen et al., BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures, Computer Physics Communications, vol.183, issue.6, p.1269, 2012.
DOI : 10.1016/j.cpc.2011.12.006

G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science, vol.111, p.218, 2016.
DOI : 10.1016/j.commatsci.2015.09.013

URL : http://arxiv.org/pdf/1504.01163

A. Supka, AFLOW ??: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians, Computational Materials Science, vol.136, p.76, 2017.
DOI : 10.1016/j.commatsci.2017.03.055

A. Calzolari, I. Souza, N. Marzari, and B. Nardelli, transport properties of nanostructures from maximally localized Wannier functions, Physical Review B, vol.65, issue.3, p.35108, 2004.
DOI : 10.1103/PhysRevB.65.153405

A. Ferretti, A. Calzolari, B. Bonferroni, and D. Felice, Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials, Journal of Physics: Condensed Matter, vol.19, issue.3, p.36215, 2007.
DOI : 10.1088/0953-8984/19/3/036215

M. Bonomi, PLUMED: A portable plugin for free-energy calculations with molecular dynamics, Computer Physics Communications, vol.180, issue.10, p.1961, 2009.
DOI : 10.1016/j.cpc.2009.05.011

S. R. Bahn and K. Jacobsen, An object-oriented scripting interface to a legacy electronic structure code, Computing in Science & Engineering, vol.4, issue.3, p.56, 2002.
DOI : 10.1109/5992.998641