WORKSHOP ON
Ab
initio Electrons Excitations Theory:
Towards Systems of Biological Interest
PROGRAM
Sunday 21
20:00 Registration and get together at the Hotel
Costa Vasca
Monday 22
Theoretical Foundations
I
Chair: Pablo
García González
08:45 Registration
at DIPC
09:15 Presentation and general announcements
09:30 Eberhard K.U. Gross (Freie-Universitat, Berlin)
ELFs and Ghosts in Density
Functional Theory
10:10 Yann-Michel Niquet (Universite Catholique de
Louvain)
High-accuracy XC potentials from the linear-response
Sham-Schluter equation:
Asymptotic behavior and properties
10:50 Break
Theoretical Foundations
II
Chair: Rex W.
Godby
11:20 Francesco
Sottile (Ecole Polytechnique)
Parameter-free calculation of response functions in
time-dependent density-functional theory
12:00 Andrea Marini (DIPC, San Sebastian)
Bound excitons in time--dependent
density--functional--theory: optical and energy--loss spectra
12:20 Silke Biermann (Universite Paris Sud and Ecole
Polytechnique)
Electronic structure of strongly
correlated materials - a view from dynamical mean field theory
13:00 Break
Biological and Organic
Systems I / Posters
Chair: Olivia
Pulci
15:30 Paolo Carloni
(SISSA, Trieste)
To be announced
16:10 Michael Rohlfing (Universität Munster)
Dynamics of electronically excited
molecules
16:30 Short oral presentations of posters I
1. Elisa Molinari: First-principles
analysis of optoelectronic properties in semiconducting polymers:
The role of solid-state packing
2. Rosa di Felice:
Theoretical investigation of metal-modified DNA-based
nanostructures
3. Ute Roehirg: QM/MM
Car-Parrinello Molecular Dynamics Study of the Photoreaction in
Rhodospin
4. Katrin Spiegel:
Cisplatin binding to DNA oligomers from hybrid Car-Parrinello /
Molecular dynamics simulations
5. Michelle
Cascella: Enzymatic mechanism of aspartic protease from
first principles
6. Giuliano Malloci: Optical absorption spectra of polycyclic
aromatic hydrocarbons of astrophysical interest
7. John T.
Titantah: A new technique for sp2/sp3 characterization
of carbon materials
8. Margherita
Marsili: Electronic band structure of the C(111)2x1 and
C(111):H surfaces
9. Eric K. Chang:
Excitons in carbon nanotubes: a first principles stydy
10. Apostolos
Marinopoulos: Dielectric response of graphite and carbon
nanotubes from ab initio calculations
11. Rex W. Godby: Total energies from the Space-Time
Supercell Code
12. Kris Delaney: GW
Calculations for Spherically Symmetric Systems
13. Jeil Jung:
Short-range correlation effects in the van der Waals interactions
between jellium slabs
14. Kiril
Tsemekhman: Self Consistent Self-Interaction Corrected
DFT: The method and Applications to Extended and Confined Systems
15. Igor Nekrasov:
Realistic investagations of correlated electron systems with
LDA+DMF
16. Hector Mera: Non-Equilibrium
Electronic Occupations from the Maximum Entropy Approach
16:50 Break
17:20 Short oral
presentations of posters II
17. Nathalie Vast: The
ab-initio electron energy loss spectra of the cubic, tetragonal,
and monoclinic phases of ZrO2 Zirconia
18. Fabien
Bruneval: Ground and Excited States of Cu2O
19. Takahisa
Adachi: Theoretical Study of the Doped Titanium Oxide
20. Andreas Hoglund: Formation energies of
native defects and Zn impurities in GaP
21. Idoia G. de Gurtubay: Electron-hole
excitations in 3d transtition metals: IXS and ab-initio
calculations
22. Guido Satta: Optical properties of
Germanium-Silicon alloys
23. Guido Satta: Structural
relaxation effects on the electronic excitations and optical
properties of Ge nanocrystals embedded in a SiC matrix
24. Luis Ramos: Quasiparticle
band structures and optical spectra of b-cristobalite SiO2
25. Luis Ramos:
Effects of oxidation on silicon nanocrystalites
26. Andrei Incze:
First principles calculations of optical properties in systems
involving Si-O bonds
27. Juergen
Furthmueller: Indium Quantum Chains on Silicon(111)
Surface
28. Philipp Eggert: Different ordering of
surface dimers and their influence on the band structure of
Si(100)
29. Louise Dash:
Assessment of competing mechanisms of the abstraction of hydrogen
from CH4 on Li/MgO(111)
30. Letizia Chiodo: Ab-initio calculation of
sulfur- and carbon-based molecules on Cu(100) surface
31. Yuki Nagata: Theoretical study on molecular
excitations using chirped pulses in the condensed matter
17:40 Poster
session
Tuesday 23
Complex Systems I
Chair: Natalie
Vast
09:30 Giovanni
Onida (Universita di Milano)
Calculating optical spectra of
surfaces and other non infinite systems
using plane waves in DFT-LDA and beyond: bottlenecks and
progresses
10:10 Olle Gunnarsson (MPI, Stuttgart)
Calculation of dynamical correlation
functions: Application to resistivity saturation
10:50 Break
Complex Systems II
Chair: Friedhelm
Bechstedt
11:20 Conor Hogan
(Universitá di Roma Tor Vergata)
Electron energy loss spectroscopy at
As-rich GaAs(001) surfaces
12:00 Martin Friak
(FHI, Berlin)
Ab Initio Investigation of the
Halfmetal-Metal Transition in Magnetite
12:20 Kiril Tsemekhman
(University of Washington, Seattle)
Self-Consistent Self-Interaction Corrected DFT:
The Method and Applications to Extended and Confined Systems
12:40 Krzysztof Tatarczyk (FHI, Berlin)
Surface Plasmons
in Surface Alloys
13:00 Break
Biological and Organic
Systems II
Chair: Lucia
Reining
15:30 Franz J.
Himpsel (University of Wisconsin-Madison)
Electronic Excitations at the
Interface between Soft and Hard Matter
16:10 Gero Schmidt (Friedrich-Schiller-Universitat
Jena)
Ground- and excited-state properties of small molecular systems:
Pyrimidine and purine bases in the gas phase and adsorbed on
silicon
16:50 Break
Biological and Organic
Systems III
Chair: Angel Rubio
17:20 Marcus
Elstner (Padeborn Universität)
An approximate DFT approach to
excited states properties
18:00 Round Table
Conference dinner
Wednesday 24
Biological and Organic
Systems IV
Chair: Rodolfo del
Sole
09:30 Ari Seitsonen
(Universität Zurich)
TDDFT in molecules and extended
systems
10:10 Alberto Castro (Universidad de Valladolid)
To be announced
10:50 Break
Biological and Organic
Systems V / Electron Transport
Chair: Maurizia
Palummo
11:20 Marialore
Sulpizi (EPFL Lausanne)
A Hybrid Time-dependent Density
Functional/ Molecular Mechanics
investigation of Aminocoumarins in Solution
11:40 Elisa Molinari (Universita di Modena)
Optics and transport of
(bio)-molecular systems: solid state effects and p-p interactions
12:20 Arrigo Calzolari
(INFM-S3, Modena)
Electron channels in biomolecular
nanowires
12:40
Gianluca Stefanucci (Lunds Universitat)
Different ways of treating the bias
and the inclusion of many-body interactions
in the description of quantum conductance
13:00 Break
Electron Transport
Chair: Ulf von
Barth
15:30 Julio
Gómez-Herrero (Universidad Autonoma de Madrid)
Measuring the
electrical transport properties of individual molecules:
carbon nanotubes and DNA
16:10 Peter Bokes (University of York)
Coherent steady current-carrying
states from the maximum entropy principle
and the Kubo formula
16:50 Andreas Wacker
(Technise Universität, Berlin)
Nonequilibrium Quantum Transport in Quantum Cascade Lasers
17:10 Rex Godby (University of York): Close of the
conference and farewell