Yambo:Yambo:present, past and futurepresent, past and future

Claudio AttaccaliteClaudio Attaccalite

Nano-structures:

Tailoring the optical properties of Si Nws with Si/Ge mixing

\

M.Palummo et al. Phys. Rev. B 82, 073305 (2010)

02

Surface Physics: a gold chain on Silicon

Optical characterization of gold chains and steps on the vicinal Si(557) surface: Theory and experimentC. Hogan, N. McAlinden,  J. F. McGilp Physica Status Solidi (2012)

02

Photovoltaics: Excitons  at the Anatase      TiO

2(001) surfaces

Interest:Photocatalysis, Photovoltaics

G. Giorgi et al. Phys. Rev. B 84 074301(2011) 

Molecular systems:excitation in porphirines

M. Palummo et al J. Chem Phys. M. Palummo et al J. Chem Phys. 131131, 084102(2009), 084102(2009)

Magnetic systems:Ab-initio Aharonov-Bohm effect

Anomalous Aharonov-Anomalous Aharonov-Bohm due to the Bohm due to the

Lorentz correctionLorentz correction

Nano Lett., 2011, 11 Nano Lett., 2011, 11 (10), pp 4052–4057 (10), pp 4052–4057

Real-time spectroscopy:Real-time spectroscopy:out-of-equilibrium electronic systemsout-of-equilibrium electronic systems

100 fs – 1 ps

Large systems:

Defects in bulks and nanostructures

Biological molecules

Molecules on surfaces

Magnetic systems: Kerr effect

Kerr parametersin Iron and Cobalt

D. Sangalli et al. ArXiv 1205.1944

Non-linear opticsNon-linear optics can calculated in the same way of TD-

DFT as it is done in OCTOPUS or RT-TDDFT/SIESTA codes.

Quasi-monocromatich-field

p-nitroaniline

Y.Takimoto, Phd thesis (2008)

Luminescence

Structure-Assigned Optical Spectra of Single-Walled Carbon Nanotubes Sergei M. Bachilo et al. Science 298. 2361(2002)

Expected computation advances

• Better Parallelization

• Improved memory distribution in GW and BSE

• Efficient integrators for ODE

• Fast and scalable matrix diagolalization and inversion also for non-Hermitiam matrices

• Improved basis-set?

• Interface to other codes: CPMD, GPAW etc..

Merci de votre attention

Claudio Attaccalite