Program

Day Monday 30 September
14:00 Nanoquanta Steering Committee meeting
16:00 MB infrastructure
18:00 ETSF Software meeting
19:30 Welcome drink and dinner
Day Tuesday 1 October
9:00 Registration and Opening
9:15 Towards an exact description of the many electron wavefunction in solids: full CI and coupled cluster
Georg Kresse
10:00 First-principles study of excitonic effects in Raman intensities
Yannick Gillet
10:20 Coffee Break
10:50 Carrier Pocket Engineering to Improve Thermoelectric Transport
Jeff Snyder
11:35 Fast electron transfer at molecule-substrate interfaces
Guido Fratesi
11:55 Nonlinear optics by means of modern theory of polarization
Claudio Attaccalite
12:15 Lunch
14:15 The F-center in LiF
Peter Blaha
15:00 Ab-initio approach to the charge transfer during scattering of a proton from a LiF surface
Franz Paul Tiwald
15:20 Calculations of Near Edge Absorption Fine Structure (NEXAFS) of phthalocyanines adsorbed on metallic substrates: FePc/Co(001) and FePc/O/Co(001)
Barbara Brena
15:40 Coffee Break
16:10 Exciton dynamics in carbon nanotubes
Tobias Hertel
17:00 ETSF general meeting
17:45 User projects meeting
Day Wednesday 2 October
9:00 Designing and understanding novel materials for energy
Silvana Botti
9:45 Two-Dimensional Materials for ultrathin optoelectronic devices
Maurizia Palummo
10:30 Coffee Break
11:10 Exciton dissociation into free charge carriers in donor-acceptor polymer heterojunctions
Zhen Sun
11:30 Climbing up the BBGKY hierarchy: Curing the divergence problem with a new approximation
Javad Hashemi
11:50 Charge transfer excitations from Hartree-Fock subsequent minimzation scheme
Iris Theophilou
12:10 Second Order Cumulant Expansion for the Electron Green's Function
Joshua Kas
12:30 Lunch
14:30 The high-throughput highway to computational materials design
Stefano Curtarolo
15:15 First Principles explanation of the positive Seebeck coefficient of lithium
Bin Xu
15:35 Efficient solution of the Bethe-Salpeter equation in a local basis
Mathias Ljunbberg
15:55 Coffee Break
16:35 Defects in chalcopyrites
Susanne Siebentritt
17:30 Poster session (with finger food)
Day Thursday 3 October
9:00 Defect physics of chalcopyrite solar-cell materials: insight from first-principles calculations
Risto Nieminen
9:45 Charge Transfer Excited States from First Principles Theories
Emily Carter
10:30 Coffee Break
11:05 Calculation of the optical properties of large nanostructures and atomic defects using a configuration interaction approach
Gabriel Bester
11:50 Computational spectroscopy using many-body perturbation theory: Large scale calculations without virtual orbitals
Dario Rocca
12:10 Frenkel versus charge-transfer exciton dispersion in molecular crystals
Pierluigi Cudazzo
12:30 Lunch
14:30 Why I would like to be able to do theoretical spectroscopy
Nicola Spaldin
15:15 Electric control of the magnetization in BiFeO3/LaFeO3 superlattices
Zeila Zanolli
15:35 Character of the optical transitions in strained LaCrO3, LaFe(1–x)CrxO3 and (Fe(1–x)Crx)2O3 solid solutions studied using an embedded cluster method
Peter Sushko
15:55 Coffee Break
16:30 Intriguing phases and phase transitions in Bi-based ABO3-type multiferroics
Jens Kreisel
17:15 Identification of Low Hole Effective Mass Novel p-type Transparent Conducting Oxides by High-Throughput Computing
Geoffroy Hautier
18:00 Visit to Luxembourg city
20:00 Social Dinner
Day Friday 4 October
9:00 Superconductivity and charge density wave in metallic transition metal dichalchogenides.
Matteo Calandra
9:45 Phonon softening and structural instabilities in TiSe2
Lucia Caramella
10:05 Effect of spin-orbit interaction on the excitonic effects in single-layer, double-layer, and bulk MoS2
Alejandro Molina-Sanchez
10:25 Coffee Break
11:00 A new formulation of the the Many--Body approach to the electron--phonon problem in realistic materials
Andrea Marini
11:20 A critical assesment of the Tamm-Dancoff Approximation in Reproducing Vibronic Absorption and Emission Band Shapes
Agisilaos Chantzis
11:40 Closing Remarks
12:00 Lunch