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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.… (More)

- Alberto Nogueira de Castro, Miguel A. L. Marques, Angel Rubio
- The Journal of chemical physics
- 2004

In this paper we address the problem of the numerical integration of the time-dependent Schrodinger equation i partial differential (t)phi=Hphi. In particular, we are concerned with the important… (More)

- Alberto Nogueira de Castro, Jan Werschnik, Eberhard K. U. Gross
- Physical review letters
- 2012

Quantum optimal control theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in… (More)

- Alberto Nogueira de Castro, Miguel A. L. Marques, +7 authors Rubio

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,… (More)

We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities,… (More)

- Silvana Botti, Alberto Nogueira de Castro, Nektarios N Lathiotakis, Xavier Andrade, Miguel A. L. Marques
- Physical chemistry chemical physics : PCCP
- 2009

We report linear response properties of the recently proposed boron fullerenes [N. Gonzalez Szwacki et al., Phys. Rev. Lett., 2007, 98, 166804]: magnetic susceptibilities, static dipole… (More)

The suitability of the time-dependent density-functional theory (TDDFT) approach for the theoretical study of the optical properties of biomolecules is demonstrated by several examples. We critically… (More)

- José Ignacio Martínez, Alberto Nogueira de Castro, Angel Rubio, Julio A Alonso
- The Journal of chemical physics
- 2006

The photoabsorption spectra of several of the most stable isomers of the Ti8C12 metallocarbohedryne are calculated using time-dependent density functional theory. Several ground-state magnitudes have… (More)

Trigonal CdSb2O6, prepared as a very crystalline powder by solid state reaction ofCdO and Sb2C>3, is isostructural with PbSb2O6) Space Group (S.G.) P31m (162), with a = 5.2399(2), c = 4.8045(4) A , Z… (More)

- Micael J. T. Oliveira, Alberto Nogueira de Castro, Miguel A. L. Marques, Angel Rubio
- Journal of nanoscience and nanotechnology
- 2008

The polarizability measures how the system responds to an applied electrical field. Computationally, there are many different ways to evaluate this tensorial quantity, some of which rely on the… (More)