Found 530 results
2008
, Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces, PHYSICAL REVIEW B, vol. 78, 035333. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2008.
R. Hambach, EELS for Graphite, Graphene and SWCNTs: Plasmons and LFE.. MORE2008 Vienna (Austria), 2008.
L. Reining, Electronic response: theoretical approaches and link to experiment. MORE: Meeting on Optical Response in Extended Systems, Vienna (Austria), 2008.
L. Reining, Exchange and correlation effects in electronic spectra: contributions from ab initio calculations. Workshop on X-ray spectroscopies: theory and experiment, Lausanne (Switzerland), 2008.
, First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, vol. 8. pp. 479-492, 2008.
L. Reining, Insight and prediction of material properties from ab initio calculations of electronic excitations. Second International Symposium on Structure-Property Relationships in Solid State Materials, Nantes (France), 2008.
, Linear plasmon dispersion in single-wall carbon nanotubes and the collective excitation spectrum of graphene, Phys. Rev. Lett., vol. 100. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 196803, 2008.
, Reversible switching in phase-change materials, MATERIALS TODAY, vol. 11. ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, pp. 20-27, 2008.
, Sharing electronic structure and crystallographic data with ETSF_IO, COMPUTER PHYSICS COMMUNICATIONS, vol. 179. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 748-758, 2008.
, Specification of an extensible and portable file format for electronic structure and crystallographic data, Computational Materials Science, vol. 43. 2008.
, Structure of the liquid and the crystal of the phase-change material $SnSe_{2}$ : First-principles molecular dynamics, Phys. Rev. B, vol. 78. American Physical Society, p. 224209, 2008.
2007
M. Gatti, Ab-Initio Calculations of Many body effects in electronic spectra, Ecole Polytechnique, 2007.
, Ab-initio electronic and optical properties of low dimensional systems: From single particle to many-body approaches, SURFACE SCIENCE, vol. 601. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 2696-2701, 2007.
, Analysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors, PHYSICAL REVIEW B, vol. 75, 2007.
, Dynamical study of ZnO nanocrystal and Zn-HDS layered basic zinc acetate formation from sol-gel route, JOURNAL OF PHYSICAL CHEMISTRY C, vol. 111, pp. 3253-3258, 2007.
, Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators, Phys. Rev. B, vol. 76. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 161103, 2007.
, Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons, JOURNAL OF CHEMICAL PHYSICS, vol. 127. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2007.
, Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O, Comp. Mat. Science, vol. 38. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 482-493, 2007.
L. Reining, Electronic response: theoretical approaches and link to experiment. SFB (German research fund) in semi-conductor physics meeting, Würzburg (Germany), 2007.
, Engineering silicon nanocrystals: Theoretical study of the effect of codoping with boron and phosphorus, PHYSICAL REVIEW B, vol. 76. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.
F. Iori, Engineering Silicon Nanostructures: theoretical study of the effects of doping with Boron and Phosphorus, UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Modena, 2007.
L. Reining, How to combine the reliability of manybody perturbation theory and the efficiency of TDDFT? Context, possibilities and applications. deMon developpers meeting, Paris (France), 2007.
L. Reining, How to get just the information you want - from many-body perturbation theory to timedependent density functional theory, and other shortcuts. Gordon Research Conference on Time-Dependent Density-Functional Theory, Waterville (USA), 2007.
, Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations, PHYSICAL REVIEW B, vol. 75. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.
L. Reining, Many-Body Perturbation Theory and Density-Functional based approaches: successful combinations. Third International Workshop on DFT applied to metals and alloys, Oran (Algeria), 2007.