Day Monday 22 September
15:30 Welcome
16:00 ETSF SC and MB meeting
18:00 ETSF Software meeting
Day Tuesday 23 September
9:00 Registration and Opening
9:15 Electron Dynamics in Strong and Weak Fields: Studies of the Exact Correlation Potentials
N.T. Maitra
10:05 Non-perturbative charge-transfer within TDDFT: simulations in exactly-solvable model systems
J.I. Fuks
10:30 Coffee Break
11:10 Exact adiabatic approximation in TDDFT
J. Jokar
11:35 On the room temperature ferroelectricity of hydrogen-bonded charge transfer crystals
G. D'Avino
12:00 Lunch
14:00 Flavoproteins and Flavoenzymes: use of spectroscopy in the elucidation of action mechanisms
M. Medina
14:50 Excited state structures and circularly polarized luminescence (CPL) of biologically relevant chromophores
A. Pikulska
15:15 Tuning Far-Red Fluorescent Proteins: Insights from mPlum's Dynamic Stokes Shift
V. Moron
15:40 Coffee Break
16:10 Ab initio circular dichroism and conformational flexibility of amino acids
E. Molteni
16:35 InfraRed spectra of oxidized forms of cellulose
C. Violante
17:30 ETSF general meeting
18:30 User projects meeting
Day Wednesday 24 September
9:00 Many-body perturbation theory for organic photovoltaics
X. Blase
9:50 GW Many-Body Perturbation Theory for Electron-Phonon Coupling Calculations
C. Faber
10:15 Advancing GW: high throughput methods for solids and a systematic benchmark for molecules
M. van Setten
10:40 Coffee Break
11:10 Computing the Electronic Properties of Wide Band Gap Oxides for Energy Applications: Hybrid Functional and GW Calculations
L. Caramella
11:35 Accurate effective masses from first principles
J. Laflamme Janssen
12:00 Lunch
14:00 Dynamical Studies of Ultrafast Charge Migration in Diatomic and Modular Molecules Probed by Photoelectron Angular Distributions
F. Remacle
14:50 Control of electron density dynamics - comparing quantum chemistry with real time TDDFT
M. Verstraete
15:15 Coffee Break
15:40 Correlated electron-nuclear dynamics
A. Abedi
16:30 Incorporating static correlation effects into density functional theory
N. Helbig
17:00 Poster session (with finger food)
Day Thursday 25 September
9:00 Ultrafast dynamics of light-harvesting: insights from TDDFT
C.A. Rozzi
9:50 Ultrafast single electron spin manipulation in 2D semiconductor quantum dots with optimally controlled time-dependent electric fields through spin-orbit coupling
J. Budagosky
10:15 Coffee Break
10:45 Dynamical exchange-correlation corrections to Kohn-Sham conductances from static density functional theory
S. Kurth
11:10 Fully optimized local orbitals for total energy, bands structure and electronic transport calculations
S. Dubois
11:35 Transport properties of multiferroic tunnel junctions in an embedded Green-function approach
A. Neroni
12:00 Lunch
14:00 Nonadiabatic dynamics with relativistic effects using time-dependent density functional theory
I. Tavernelli
14:50 Ab-initio calculations of spin dependent Seebeck effect in permalloy
M. Di Gennaro
15:15 Optical coherent current control at surfaces: theory of injection current and spin generation
B. Mendoza
15:40 Coffee Break
16:10 The role of electron localisation in density functionals
R. Godby
16:35 Electron-Energy Loss and Inelastic X-ray Scattering of CuO from First Principles
C. Rödl
17:00 Hybrid atomistic/continuum model a semiconductor quantum dot coupled to metal nanoparticle: Towards a scalable and robust approach to design the optical properties of functionalised plasmonic nanostructures
M. Grüning
19:00 Visit to Zaragoza
21:00 Social Dinner
Day Friday 26 September
9:00 Large scale simulations with DFT: GGA and beyond
J. VandeVondele
9:50 Efficient calculations of electronic excitations with the Sternheimer method and multishift linear system solvers
H. Hübener
10:15 Ground state electronic structure and optical dielectric constants for solids with the sln(s) exchange functional
V. Vlcek
10:40 Coffee Break
11:10 Graphene-Multiferroic heterostructures for spintronics applications
Z. Zanolli
11:35 Exciton Dipersion in Layered Materials from First Principles
G. Fugallo
12:00 Closing Remarks - Rex Godby
12:15 Lunch