Found 193 results
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2012
, Efficient GW calculations for SnO2, ZnO, and rubrene: The effective-energy technique, Phys. Rev. B, vol. 85. American Physical Society, p. 085126, 2012.
, The ETSF: An e-Infrastructure That Bridges Simulations and Experiments, Computing in Science & Engineering, vol. 14. 2012.
, Feedback mechanism for the stability of the band gap of CuInSe2, Phys. Rev. B, vol. 86, 045216. 2012.
, In memoriam of Professor Rodolfo Del Sole, physica status solidi (b), vol. 249. WILEY-VCH Verlag, pp. 1092–1094, 2012.
, Large crystal local-field effects in second-harmonic generation of a Si/CaF${}_{2}$ interface: An \textit{ab initio} study, Phys. Rev. B, vol. 86. American Physical Society, p. 035309, 2012.
, Low-energy excitations in strongly correlated materials: A theoretical and experimental study of the dynamic structure factor in V2O3, Phys. Rev. B, vol. 86. American Physical Society, p. 205132, 2012.
, Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications, Phys. Rev. B (Rapid Comm.), vol. 86, 121204. 2012.
, Novel Structural Motifs in Low Energy Phases of LiAlH4, Phys. Rev. Lett., vol. 108, 205505. 2012.
, p-doping in expanded phase of ZnO: An ab initio study, Phys. Rev. Lett., vol. 108, 115903. 2012.
, Plasmon satellites in valence-band photoemission spectroscopy, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-7, 2012.
, Raman activity of sp3 carbon allotropes under pressure: A density functional theory study, Phys. Rev. B, vol. 85, 155428. 2012.
, Second-harmonic generation in silicon waveguides strained by silicon nitride, Nature Materials, vol. 11. p. 148, 2012.
, Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation, Phys. Rev. B, vol. 86, 125203. 2012.
2011
, Ab initio calculation of many-body effects on the second-harmonic generation spectra of hexagonal SiC polytypes, Phys. Rev. B, vol. 83. American Physical Society, p. 115205, 2011.
, Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods, Appl. Phys. Lett., vol. 98, 241915. 2011.
, Density-based mixing parameter for hybrid functionals, Phys. Rev. B, vol. 83. American Physical Society, p. 035119, 2011.
M. Gatti, Design of effective kernels for spectroscopy and molecular transport: Time-dependent current–density-functional theory, The Journal of Chemical Physics, vol. 134. AIP, p. 084102, 2011.
, Double excitations in correlated systems: A many–body approach, J. Chem. Phys. , vol. 134, 034115. 2011.
, Dynamical response function in sodium and aluminum from time-dependent density-functional theory, Phys. Rev. B, vol. 84. American Physical Society, p. 075109, 2011.
, Dynamical response function in sodium studied by inelastic x-ray scattering spectroscopy, Phys. Rev. B, vol. 84. American Physical Society, p. 075108, 2011.
, Enhancing the superconducting transition temperature of BaSi2 by structural tuning, Phys. Rev. Lett., vol. 106, 087002. 2011.
, First-principles study of the band structure and optical absorption of CuGaS2, Phys. Rev. B, vol. 84, 085145. 2011.
, Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations, Phys. Chem. Chem. Phys., vol. 13, 15055. 2011.
, Second-Harmonic Generation Spectroscopy from Time-dependent Density-Functional Theory, MRS Spring Meeting Proceedings, vol. 1370. 2011.
H. Hübener, Second-order response Bethe-Salpeter equation, Phys. Rev. A, vol. 83. American Physical Society, p. 062122, 2011.