Found 512 results
2008
F. Sottile, Ab Initio calculations of electronic excitations: Carbon Nanotubes and Graphene layer systems. 11th Journées de la Matière Condensée, Strasbourg, France, 2008.
L. Reining, Ab initio calculations of electronic response - ingredients, results and challenges. Workshop Recent Developments in Electronic Structure, University of Illinois Urbana (USA), 2008.
P. E. Trevisanutto, Giorgetti, C., Reining, L., Ladisa, M., and Olevano, V., Ab Initio GW Many-Body Effects in Graphene, Physical Review Letters, vol. 101. APS, p. 226405, 2008.
V. V. Ivanovskaya, Zobelli, A., Gloter, A., Brun, N., Serin, V., and Colliex, C., Ab initio study of bilateral doping within the $MoS_{2}-NbS_{2}$ system, Phys. Rev. B, vol. 78. American Physical Society, p. 134104, 2008.
A. - G. Marinopoulos, Reining, L., and Rubio, A., Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects, Phys. Rev. B, vol. 78. American Physical Society, p. 235428, 2008.
E. Luppi, Weissker, H. - C., Bottaro, S., Sottile, F., Véniard, V., Reining, L., and Onida, G., Accuracy of the pseudopotential approximation in ab initio theoretical spectroscopies, Physical Review B, vol. 78. p. 245124, 2008.
R. Hambach, Giorgetti, C., Hiraoka, N., Cai, Y. Q., Sottile, F., Marinopoulos, A. - G., Bechstedt, F., and Reining, L., Anomalous Angular Dependence of the Dynamic Structure Factor near Bragg Reflections: Graphite, Physical Review Letters, vol. 101. APS, p. 266406, 2008.
S. Botti, Castro, A., Andrade, X., Rubio, A., and Marques, M., 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.
S. Ossicini, Bisi, O., Degoli, E., Marri, I., Iori, F., Luppi, E., Magri, R., Poli, R., Cantele, G., Ninno, D., Trani, F., Marsili, M., Pulci, O., Olevano, V., Gatti, M., Gaal-Nagy, K., Incze, A., and Onida, G., 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.
C. Kramberger, Hambach, R., Giorgetti, C., Ruemmeli, M. H., Knupfer, M., Fink, J., Buechner, B., Reining, L., Einarsson, E., Maruyama, S., Sottile, F., Hannewald, K., Olevano, V., Marinopoulos, A. - G., and Pichler, T., 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.
W. Welnic and Wuttig, M., 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.
D. Caliste, Pouillon, Y., Verstraete, M. J., Olevano, V., and Gonze, X., 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.
X. Gonze, Almbladh, C. - O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M., Olevano, V., Pouillon, Y., and Verstraete, M. J., Specification of an extensible and portable file format for electronic structure and crystallographic data, Computational Materials Science, vol. 43. 2008.
M. Micoulaut, Weł{}nic, W., and Wuttig, M., 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.
M. Palummo, Bruno, M., Pulci, O., Luppi, E., Degoli, E., Ossicini, S., and Del Sole, R., 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.
J. A. Berger, de Boeij, P. L., and van Leeuwen, R., Analysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors, PHYSICAL REVIEW B, vol. 75, 2007.
V. Briois, Giorgetti, C., Baudelet, F., Blanchandin, S., Tokumoto, M. S., Pulcinelli, S. H., and Santilli, C. V., 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.
F. Sottile, Marsili, M., Olevano, V., and Reining, L., 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.
M. Marques, Castro, A., Malloci, G., Mulas, G., and Botti, S., 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.
L. K. Dash, Bruneval, F., Trinite, V., Vast, N., and Reining, L., 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.

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