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Ab-initio molecular dynamics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag c...
Ab-initio molecular dynamics simulations are used to study GeS2 and (M2S)0.33(GeS2)0.66 M=Na,Ag chalcogenide glasses. A new theoretical method which uses ring... -
Extensions of the Siesta DFT Code for Simulation of Molecules
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions... -
Torsional effects on the optical properties of PPV and PPP
International audience
