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Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
Andrea Ferretti, Giuseppe Mallia, Layla Martin-Samos +4
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called β parameter, governing the exponential decay of the current as t…
Reactive Force Field for Proton Diffusion in BaZrO3 using an empirical valence bond approach
Paolo Raiteri, Julian D. Gale, Giovanni Bussi
A new reactive force field to describe proton diffusion within the solid-oxide fuel cell material BaZrO3 has been derived. Using a quantum mechanical potential energy surface, the…
Quantum Interferences in the Raman Cross Section for the Radial Breathing Mode in Metalic Carbon Nanotubes
G. Bussi, J. Menendez, J. Ren +2
The lineshapes of the Raman excitation profiles for radial breathing modes in carbon nanotubes are shown to be strongly affected by interference effects that arise whenever strong…
Excitons in carbon nanotubes: an ab initio symmetry-based approach
Eric Chang, Giovanni Bussi, Alice Ruini +1
The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab-initio many-body approach which takes into account excitonic effects. We develop a new method i…
Solid state effects on exciton states and optical properties of PPV
Alice Ruini, Marilia J. Caldas, Giovanni Bussi +1
We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing.…