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Electronic excitations: density-functional versus many-body Green's-function approaches
Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations,Expand
Elastic Properties of C and B x C y N z Composite Nanotubes
We present a comparative study of the energetic, structural, and elastic properties of carbon and composite single-wall nanotubes, including BN, ${\mathrm{BC}}_{3}$, and ${\mathrm{BC}}_{2}\mathrm{N}$Expand
Time-dependent density-functional theory.
An overview of TDDFT from its theoretical foundations to several applications both in the linear and in the non-linear regime is given. Expand
Octopus: a tool for the application of time-dependent density functional theory
We report on the background, current status, and current lines of development of the octopus project. This program materializes the main equations of density-functional theory in the ground state,Expand
The phonon dispersion of graphite revisited
Abstract We review calculations and measurements of the phonon dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with theExpand
octopus: a first-principles tool for excited electron-ion dynamics.
We present a computer package aimed at the simulation of the electron–ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields.Expand
Fundamentals of time-dependent density functional theory
Part I Theory and Experiment - Why We Need TDDFT.- Part II Basic Theory.- PartIII Advanced Concepts.- Part IV Real-Time Dynamics.- Part V Numerical Aspects.- Part VI TDDFT vs Other TheoreticalExpand
Stability and Band Gap Constancy of Boron Nitride Nanotubes
Extensive LDA and quasi-particle calculations have been performed on boron nitride (BN) single-wall and multi-wall nanotubes. Strain energies are found to be smaller for BN nanotubes than for carbonExpand
A study based on ab initio calculations is presented on the structural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities. These properties areExpand