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Nano-structures:
Tailoring the optical properties of Si Nws with Si/Ge mixing
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M.Palummo et al. Phys. Rev. B 82, 073305 (2010)
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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
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..
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