Last updated July, 21, 2010

ICAMM - PROGRAM   Wednesday, July 7   16h00-20h00: Registration _____________18h30-20h00: Informal reception   Thursday, July 8   Chair   Code Title       8h00-9h00 Registration     8h30-9h00 Welcome   K. Schwarz 9h00-9h40 M. Scheffler FHI-aims DFT and Beyond: A discussion of Exact Exchange plus Local- and Nonlocal-Density Approximations to the Correlation Functional     9h40-10h00 F. Tran WIEN2k Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential     10h00–10h20 J.A. Berger   Ab initio calculations of electronic excitations: Collapsing spectral sums     10h20–10h40 C. Ambrosch-Draxl   Electro-optical properties of nano-peapods: Challenges for ab-initio methods     10h40–11h10 Coffee break     E. Artacho 11h10-11h30 A. F. Oliveira DFTB Density-Functional-Based Tight-Binding: An Approximate DFT Method   11h30-11h50 A. Kuc DFTB DFTB calculations on the structures and properties of carbon-based nanostructures, metal- and covalent-organic frameworks     11h50-12h10 P. R. Briddon AIMPRO Towards large-scale accurate Kohn-Sham DFT for the cost of tight-binding     12h10-12h30 D. Waroquiers ABINIT Electronic structure and defect formation energies of hydrogen-containing silica within ABINIT     12h30-14h30 Lunch     P. Ghosez 14h30-15h10 W. E. Pickett Novel Electronic Structure for Novel Superconductors?     15h10-15h30 M. Schmitt FPLO Stumble into the gap? Surprises in spin _ magnets with coupled dimers     15h30-15h50 D. A. Tompsett Doping driven magnetic instabilities and quantum criticality of NbFe2     15h50-16h10 K. Gupta Strained tuned magnetism in nonmagnetic LaCoO3     16h10-16h40 Coffee break     M. Scheffler 16h40-17h20 P. Sautet Catalytic materials in realistic pressure environment: insight from Density Functional Theory   17h20-17H40 K. Rasim VASP DFT-MD study of local structures and proton transport in disordered Brownmillerite-based compounds   F. Boucher 17H40-18h10 18h10 - Flash Poster session             Friday, July 9   Chair   Code Title     C. Ambrosch-Draxl 8h30-9h10 I. Tanaka WIEN2k X-ray absorption near edge structures and electron energy loss near edge structures by first-principles calculations     9h10-9h30 K. Jorissen WIEN2k Relativistic calculations of Energy Loss Near Edge Structure - the new TELNES3 code   9h30-9h50 P. Moreau WIEN2k Combining specific experiments and calculations to discriminate between lithium K edge and iron M2,3 edge in lithium battery material LiFePO4     9h50–10h10 C. Hébert WIEN2k Comparative theoretical analysis of q-dependent dielectric properties of Ag and Au     10h10–10h30 R. Schaublin WIEN2k Detection of He in ferrite by EELS: a simulation study     10h30–11h00 Coffee break     I. Tanaka 11h00-11h20 T. Okajima WIEN2k Theoretical calculations for pre-edge features in K-edge XANES spectra of 3d transition metals   11h20-11h40 R. Laskowski The calculations of the XANES L2,3 edges of 3d metals     11h40-12h00 O. V. Sedelnikova Quantum expresso Electronic structure and optical properties of waved graphite layers     12h00-12h15 M. Kumar Magneto-optical study of hexagonal Fe3 X (X=Ge, Sn) compoundIT     12h15-12h30 Y. Natanzon WIEN2k Electronic structure calculations of alkali and alkaline earth metal hydrides     12h30-14h30 Lunch     A. Van der Ven 14h30-15h10 E. Artacho SIESTA First-principles simulations of oxide nano- and hetero-structures     15h10-15h30 M. R. Benam SIESTA First principles studies of the effect of Nitrogen impurities on the energy gap of rutile TiO2-x Nx by pseudopotential approaches     15h30-15h45 F. Da Pieve ABINIT Electronic, magnetic and optical properties of TiO2 with selective doping: DFT and beyond     15h45-16h00 M. Hezary SIESTA Study the Spin-dependent of optical properties of Zn15 Co1 O16 compound by first principle approaches     16h00-16h20 C. Schuster Transport properties of copper phthalocyanine based organic electronic devices     16h20-16h50 Coffee break     M. Fornari 16h50-17h30 P. Ghosez Tuning the ferroelectric and multiferroic properties   17h30-17H45 T. P. Sinha WIEN2k First principles study of magnetic structure of double perovskite oxide   C. Ewels 17H45-18h10 18h10 - Flash Poster session           20h00 Embarkment for a cruise on the river Erdre - Conference Dinner       Saturday, July 10     Chair   Code Title     P. Blaha 9h00-9h40 J. R. Yates Predictive Calculations for Solid State Nuclear Magnetic Resonance     9h40-10h00 R. Gautier CASTEP/GIPAW First-Principles Calculations of Solid-State Nuclear Magnetic Resonance Parameters: An Essential Tool for the Analysis of Spectroscopic Experiments in Transition Metal Materials. -------------     10h00–10h20 A. Sadoc CASTEP/GIPAW NMR parameters in fluorides from first principle calculations     10h20–10h40 D. Carlier VASP Understanding 7Li NMR shifts in paramagnetic transition metal oxides using first principles calculations     10h40–11h10 Coffee break     P. Sautet 11h10-11h50 A. Van der Ven Connecting electronic structure to phenomenological descriptions of thermodynamic and kinetic properties: First-principles modelling of Li-electrode materials   11h50-12h10 A. J. Morris New Materials Discovery Using Ab Initio Random Structure Searching     12h10-12h30 C. Frayret VASP/WIEN2k Lithium Intercalation into the Fluoro-sulphate LiMSO4 F (M = Fe, Co, Ni) Series: a Theoretical Study     12h30-14h30 Lunch     W. E. Pickett 14h30-15h10 M. Fornari The search for lead-free piezoceramics     15h10-15h30 T. Kana WIEN2k Ab initio study of phase transformations in transition-metal disilicides     15h30-15h50 S. Cottenier Crystalline Fe under TPa pressures: simple or complex ?     15h50-16h05 J. Radakovic WIEN2k Ab initio study of electronic structure and hyperfine interaction parameters in HfV2 and ZrV2 Laves phases     16h05-16h35 Coffee break     X. Rocquefelte 16h35-16H55 A. E. Smith First principles calculations of stacking fault energies for magnesium and titanium   16h55-17H15 R. Clements Structure of Lanthanide Zirconates: A Combined Neutron, Synchrotron and DFT Investigation     17h15-17H30 S. H. Abaidia WIEN2k Oxidation of copper surfaces (111) and (001): ab initio calculation     17h30-17H45 G. Sharma CRYSTAL/WIEN2k Electronic structure of intermetallic Ti-Cu     17h45-18H00 Y. Sharma CRYSTAL/WIEN2k Electronic and optical properties of arsenic chalcogenides