Found 530 results
2012
, First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, vol. 116, pp. 4311-4315, 2012.
, High-pressure structures of disilane and their superconducting properties, Phys. Rev. Lett., vol. 108, 117004, 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.
, The microscopic description of a macroscopic experiment, in Fundamentals of Time-Dependent Functional Theory, M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio., vol. 837, Berlin Heidelberg: Springer-Verlag, 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 dispersion in layered transition-metal dichalcogenides, PHYSICAL REVIEW B, vol. 86, 2012.
, Plasmon satellites in valence-band photoemission spectroscopy, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-7, 2012.
J. S. Zhou, Progress in the theoretical description of photoemission in small systems : a model study, vol. Master. ENS Cachan, Cachan, p. 46, 2012.
N. Tancogne-Dejean, Propriétés optiques non-linéaires des surfaces : théorie et simulations numériques, vol. Master. Ecole Polytechnique, Palaiseau, p. 55, 2012.
, Raman activity of sp3 carbon allotropes under pressure: A density functional theory study, Phys. Rev. B, vol. 85, 155428. 2012.
, Role of nonlocal exchange in the electronic structure of correlated oxides, PHYSICAL REVIEW B, vol. 85, 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.
L. Reining, Correlation: coupling of excitations. Workshop « Strong Correlation from First Principles (SC1p) », Kloster Seeon, Germany, 2011.
L. Reining, Density Functionals from Many-Body Perturbation Theory: some thoughts. CECAM workshop on "How to Speed up Progress and Reduce Empiricism in Density Functional Theory", ACAM Dublin, Ireland, 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, JOURNAL OF CHEMICAL PHYSICS, vol. 134, 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.