Program

Day Monday 1 October
Nanoquanta Steering Committee meetings
16:00-18:00 Registration open
Day Tuesday 2 October
9:00 Registration and Opening
9:30 Error bars for solid-state density-functional theory predictions
Stefaan Cottenier
10:00 Ground-state properties from Many-Body Perturbation Theory: is self-consistent GW good enough?
Fabio Caruso
10:20 Validation of calculations based on electron-phonon matrix elements in Abinit and PWSCF/Yambo/EPW
Samuel Poncé
10:40 Coffee Break
11:20 Pragmatic band gap calculations as a "sieve" for experimental tabulations
Daria M. Tomecka
11:40 Assessment of electronic band structure from the Tran-Blaha functional : comparison with Many-Body Perturbation Theory results
David Waroquiers
12:00 Simulation of electronic transport in defective graphene. From point defects to amorphous structures.
Aurélien Lherbier
12:20 Lunch
14:30 Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals
Andrea Ferretti
15:00 Resonant Electron Tunneling - Exact vs. DFT Description
Jessica Walkenhorst
15:20 Ab-initio Description of Satellites in Semiconductors
Matteo Guzzo
15:40 Coffee Break
16:00 Role of non-local exchange in the electronic structure of correlated oxides
Federico Iori
16:20 Dynamical effects in electronic excitations of carbon based nanostructures
Lorenzo Sponza
16:40 Exciton dispersion in wide-gap insulators: there and back again
Francesco Sottile
17:00 Poster Session
Day Wednesday 3 October
9:30 Multi-material and multi-functional developments in Nonlinear Optics down to the nanoscale
Joseph Zyss
10:00 Second order harmonic generation in bulk semiconductors and nanostructures.
Valérie Véniard
10:20 Non-adiabatic effects within a single thermally-averaged potential energy surface: Thermal expansion and reaction rates of small molecules
Alberto Castro
10:40 Coffee Break
11:20 Molecular dynamics simulation of biphenyl under strong laser pulses: a TDDFT investigation
Jun Haruyama
11:50 Insights into the surface hopping approach from a wave packet limit
José María Escartín
12:10 Time-Dependent Density Functional Theory study of charge transfer in collisions
Guillermo Avendaño-Franco
12:30 Lunch
14:30 Conductance of organic molecules and graphene derived systems with graphene leads
Brivio Gian Paolo
15:00 Nanoplasmonics response of graphene-like systems by Time-Dependent Density-Functional Theory
Fulvio Berardi
15:20 Electronic excitations in thin-film absorbers for photovoltaics
Silvana Botti
15:40 Coffee Break
16:20 Excitons in molecular solids: picene vs pentacene
Pierluigi Cudazzo
16:40 Identifying cationic positoins within zeolites - Modelling the absorption spectra of Cu(I) sites in chabazite
Florian Goeltl
17:00 Electronic and optical properties of CdF2 and BaF2: The role of many-body effects
Juergen Furthmueller
17:20 Dynamical response of layered transition-metal dichalcogenides: ab initio microscopic analysis of the plasmon dispersion
Matteo Gatti
18:00 ETSF general meeting
Day Thursday 4 October
9:30 Attosecond Time-Resolved Molecular Dynamics
Mark Vrakking
10:00 Real-time evolution in solids on the attosecond time scale
John Kay Dewhurst
10:20 Control of electron density dynamics; from small to larger organic molecules
Theodoros A. Papadopoulos
10:40 Coffee Break
11:20 Nonequilibrium Green function approach to ultrafast electronic dynamics in molecular systems
Adrian Stan
11:40 Rydberg series of excitons: dynamical bootstrap approximation for the kernel of time-dependent density functional theory
Sangeeta Sharma
12:00 Determination of the one-body Green's function: freedom and constraints
Pina Romaniello
12:20 Lunch
14:30 Effective Coulomb Interaction of Many-Electron Systems
Ferdi Aryasetiawan
15:00 RPA model for interatomic many-body van der Waals interactions
Alberto Ambrosetti
15:20 Renormalized second-oder perturbation theory for the electron correlation energy: concepts and benchmarks
Patrick Rinke
15:40 Coffee Break
16:20 Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
Umberto De Giovannini
16:50 Spectroscopy of TiO2 and HfO2 polymorphs
Linda Hung
17:10 Electronic Excitations in CuO: Quasiparticles and Satellites
Claudia Rödl
17:30 Technical and Administrative meetings
20:00 Social Dinner
Day Friday 5 October
9:30 GW quasiparticle calculations using the self-consistent Sternheimer equation
Feliciano Giustino
10:00 Extension of an O(N3) implementation of Hedin's GW method from clusters to periodic crystals
Dietrich Foerster
10:20 Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
David Kammerlander
10:40 Coffee Break
11:20 The GW Method for Quantum Chemistry applications: Theory, Implementation, Benchmarks
Michiel J. van Setten
11:40 High-throughput ab initio computations for materials discovery and the Materials Project database
Geoffroy Hautier
12:00 Role of oxidation in the yellowing of Leonardo Da Vinci's self-portrait
Adriano Mosca Conte
12:20 Lunch
14:30 PRACE presentation
14:45 Accelerated QE-PWscf code for hybrid system equipped with NVIDIA GPU: development experience and performance analysis
Ivan Girotto
15:15 Bluegene/Q for material science. First experiences with FERMI
Fabio Affinito
15:45 High performance computing with Abinit and Bigdft: performance analysis and code refactoring within the PRACE project Matteo Giantomassi
16:05 Closing Remarks
16:20 Coffee Break
Day Saturday 6 October
Nanoquanta Steering Committee meetings