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Contribution List

Displaying 36 contributions out of 36
Session: A time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
Session: Ab-initio simulations of phase transitionds in dense hydrogen
Session: Ab-initio study of the photo-excited state: nanotubes to self-trapped excitons
Session: An XML-format for atomic PAW setups
Session: Closing remarks
Session: Computation of non-linear optical properties from density functional theory
Session: DFT for superconductivity (applications)
Session: DFT for superconductivity (theory)
Session: Dielectric permittivity across interfaces in the atomic-scale limit
Session: Diffusion Monte Carlo study of hydrogen bonded systems
Session: Dynamics of Berry-phase polarization in time-dependent electric fields
Session: Efficient Quantum Monte Carlo energies for molecular dynamics simulations
Session: Electron transport in magnetic nanocontacts
Session: Electronic structure and quantum conductance of nanostructures: the case of functionalized nanotubes
Session: Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111)
Session: Excitation energies of photoactive molecules from Quantum Monte Carlo
Session: Fast and reliable STM/STS simulations
Session: Fast electron correlation methods for molecules
Session: First-principles simulations at constant electric polarization
Session: Free time - Posters up
Session: From plastic to superconducting properties of covalent clathrates
Session: Jahn-Teller spectral fingerprint in molecular photoemission: C60
Session: Kinetics of radiation defects in iron from first principles
Session: Kohn anomalies and electron-phonon interactions in graphite
Session: Linear scaling first-principles molecular dynamics with controlled accuracy
Session: Modular approaches to computational chemistry
Session: Mosaico: a parallel, linear-scaling method for large molecules and embedded clusters
Session: Nano-shapes and electronic properties of carbon materials
Session: New developments in linear scaling electronic structure theory: the perturbed projector for ab-initio response theory and exact Hartree-Fock exchange in the condensed phase
Session: Opening remarks
Session: Software tools for data interchange
Session: Software tools for data interchange
Session: Spectral density functionals for electronic structure calculations
Session: The Quantum-Espresso software distribution
Session: The melting curve of MgO from first principles calculations
Session: The role of ab-initio molecular simulations in computational biology

Organizers

G. Galli, E. Artacho, A. Dal Corso