Daniel Sánchez-Portal

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José M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garćıa, Javier Junquera, 5 Pablo Ordejón, and Daniel Sánchez-Portal 1 Dep. de F́ısica de la Materia Condensada, C-III, Universidad Autónoma de Madrid, E-28049 Madrid, Spain 2 Department of Earth Sciences, University of Cambridge, Downing St., Cambridge CB2 3EQ, United Kingdom 3 Department of Chemistry,(More)
Recent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the applicability of the method for large and varied systems, (ii) efficient basis sets for the standards of accuracy of density-functional methods, (iii) new implementations, and (iv) extensions beyond(More)
Using time-dependent density-functional theory we calculate from first principles the rate of energy transfer from a moving proton or antiproton to the electrons of an insulating material, LiF. The behavior of the electronic stopping power versus projectile velocity displays an effective threshold velocity of approximately 0.2 a.u. for the proton,(More)
The Born-Oppenheimer approximation is the keystone for molecular dynamics simulations of radiation damage processes; however, actual materials response involves nonadiabatic energy exchange between nuclei and electrons. In this work, time dependent density functional theory is used to calculate the electronic excitations produced by energetic protons in Al.(More)
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N(3)) with the number of atoms. Our method is guided by two strategies: (i) to respect the locality of the underlying electronic interactions and (ii) to avoid the singularities of Green's functions by manipulating, instead, their(More)
We explore the spatial variations of the unoccupied electronic states of graphene epitaxially grown on Ru(0001) and observed three unexpected features: the first graphene image state is split in energy; unlike all other image states, the split state does not follow the local work function modulation, and a new interfacial state at +3  eV appears on some(More)
Our ab initio calculations show that spin-orbit coupling is crucial to understand the electronic structure of the Si(557)-Au surface. The spin-orbit splitting produces the two one-dimensional bands observed in photoemission, which were previously attributed to spin-charge separation in a Luttinger liquid. This spin splitting might have relevance for future(More)
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT scheme, which is specially suited for systems with large numbers of atoms. As a first step towards the study of large(More)
Elaborate density functional theory (DFT) calculations that include the effect of van der Waals (vdW) interactions have been carried out for graphene epitaxially grown on Ru(0001). The calculations predict a reduction of structural corrugation in the observed moiré pattern of about 25% (∼0.4 Å) with respect to DFT calculations without vdW corrections. The(More)
The transport of charge through a conducting material depends on the intrinsic ability of the material to conduct current and on the charge injection efficiency at the contacts between the conductor and the electrodes carrying current to and from the material. According to theoretical considerations, this concept remains valid down to the limit of(More)