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Electronic excitations: density-functional versus many-body Green's-function approaches

- G. Onida, L. Reining, Á. Rubio
- Physics
- 7 June 2002

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

- E. Hernández, C. Goze, P. Bernier, Á. Rubio
- Materials Science, Physics
- 21 April 1998

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.

- Á. Rubio, M. Marques
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 12 May 2009

TLDR

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 the… Expand

octopus: a first-principles tool for excited electron-ion dynamics.

- M. Marques, A. Castro, A. Castro, A. Castro, G. Bertsch, Á. Rubio
- Physics
- 1 March 2003

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

- M. Marques, N. Maitra, F. Nogueira, E. Gross, Á. Rubio
- Physics
- 15 March 2012

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 Theoretical… Expand

Stability and Band Gap Constancy of Boron Nitride Nanotubes

- X. Blase, Á. Rubio, S. Louie, Marvin L. Cohen
- Physics
- 10 November 1994

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 carbon… Expand

AB INITIO STRUCTURAL, ELASTIC, AND VIBRATIONAL PROPERTIES OF CARBON NANOTUBES

- D. Sánchez-Portal, E. Artacho, J. Soler, Á. Rubio, P. Ordejon
- Materials Science, Physics
- 25 November 1998

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 are… Expand

Single‐Walled Carbon Nanotube–Polymer Composites: Strength and Weakness

- P. Ajayan, L. Schadler, Cindy Giannaris, Á. Rubio
- Materials Science
- 1 May 2000

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