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Dive into the research topics where A. Dal Corso is active.

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Featured researches published by A. Dal Corso.


Journal of Physics: Condensed Matter | 2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

Paolo Giannozzi; O. Andreussi; T. Brumme; O. Bunau; M. Buongiorno Nardelli; Matteo Calandra; Roberto Car; Carlo Cavazzoni; D. Ceresoli; Matteo Cococcioni; Nicola Colonna; I. Carnimeo; A. Dal Corso; S. de Gironcoli; P. Delugas; Robert A. DiStasio; Andrea Ferretti; A. Floris; Guido Fratesi; Giorgia Fugallo; Ralph Gebauer; Uwe Gerstmann; Feliciano Giustino; T. Gorni; Junteng Jia; M. Kawamura; Hsin-Yu Ko; Anton Kokalj; E. Küçükbenli; Michele Lazzeri

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.


Surface Science | 1999

The puzzling stability of monatomic gold wires

J.A. Torres; Erio Tosatti; A. Dal Corso; F. Ercolessi; Jorge Kohanoff; F. Di Tolla; Jose M. Soler

We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by transmission electron microscopy. The methods used include thermodynamics, classical many-body force simulations, local density and generalized gradient electronic structure calculations as well as ab initio simulations including the two tips. The wire thinning is well explained in terms of a thermodynamic tip suction driving migration of surface atoms from the wire to the tips. For the same reason the monatomic wire becomes progressively stretched. Surprisingly, however, all calculations so far indicate that the stretched monatomic gold wire should be unstable against breaking, contrary to the apparent experimental stability. The possible reasons for this stability are discussed.


Surface Science | 2000

Electronic properties of ultra-thin aluminum nanowires

F. Di Tolla; A. Dal Corso; J.A. Torres; Erio Tosatti

Abstract We have carried out first-principles electronic structure and total energy calculations for a series of ultrathin aluminum nanowires, based on structures obtained by relaxing the model wires of Gulseren et al. [Phys. Rev. Lett. 80 (1998) 3775]. The number of conducting channels is followed as the wires radius is increased. The results suggest that pentagonal wires should be detectable, as the only ones who can yield a channel number between 8 and 10.


Surface Science | 2002

Selective d-state conduction blocking in nickel nanocontacts

Alexander Smogunov; A. Dal Corso; Erio Tosatti

Abstract The lowest conductance step for a Ni nanocontact is anomalously small in comparison with the large expected number of conducting channels. We present electronic structure calculations for an extremely idealized Ni nanobridge consisting of just a monatomic nanowire. Our calculations show that no less than eight single spin bands cross the Fermi level in a nonmagnetic Ni monatomic wire, dropping marginally to seven in the more stable, fully ferromagnetic state. However, when we build in the wire a magnetization reversal, or domain wall, by forcing the net magnetization to be zero, we suddenly find that d-electrons selectively cease to propagate across the wall. s-electron propagation remains, and can account for the small observed conductance steps.


Surface Science | 2002

Adsorption of ethylene on the Ag(001) surface

Anton Kokalj; A. Dal Corso; S. de Gironcoli; Stefano Baroni

We report on a set of ab initio calculations, performed within density-functional theory, aimed at characterizing the adsorption of ethylene on the Ag(001) surface. Our results indicate that the binding of the adsorbate to the substrate is rather weak and that the molecular geometry is correspondingly almost unaffected by adsorption. In spite of this, we have also found a substantial amount of hybridization between ethylene π and silver d z2 states. The apparent contradiction between weak binding and strong hybridization is due to a substantial occupation of anti-bonding hybrid orbitals, which lowers the strength of the chemical bond. To better understand the role of metal d states in the adsorbate-substrate bond, we have also performed similar calculations for ethylene adsorbed on Al(001), and compared the corresponding results. Our analysis shows that no strong chemical bond between C 2 H 4 and a clean Ag(001) surface exists. Preliminary results indicate that the strength of the bond is substantially increased by steps, adatoms, or possibly other imperfections of the substrate.


Physical Review B | 2006

Ballistic conductance and magnetism in short tip suspended Ni nanowires

Alexander Smogunov; A. Dal Corso; Erio Tosatti

Electronic and transport properties of a short Ni nanowire suspended between two semi-infinite ferromagnetic Ni leads are explored in the framework of density-functional theory. The spin-dependent ballistic conductance of the nanowire is calculated using a scattering-based approach and the Landauer-Buttiker formula. The total calculated conductance in units of


Surface Science | 2001

Substrate reconstruction and electronic surface states: Ag(0 0 1)

L. Savio; L. Vattuone; M. Rocca; V. De Renzi; Sandra Gardonio; Carlo Mariani; U. del Pennino; Gabriele Cipriani; A. Dal Corso; Stefano Baroni

G_0 = 2e^2/h


arXiv: Materials Science | 2008

Interaction of a CO molecule with a Pt monoatomic chain: the top geometry

Gabriele Sclauzero; A. Dal Corso; Alexander Smogunov; Erio Tosatti

is around 1.6, in fairly good agreement with the broad peak observed around 1.5 for the last conductance step in break junctions. Separating contributions from different spins, we find nearly 0.5


Science | 2001

String tension and stability of magic tip-suspended nanowires.

Erio Tosatti; S. Prestipino; S. Kostlmeier; A. Dal Corso; F. Di Tolla

G_0


Physical Review B | 2003

First-principles study of lattice instabilities in the ferromagnetic martensite Ni

Claudia Bungaro; Karin M. Rabe; A. Dal Corso

from the majority spin

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Erio Tosatti

International School for Advanced Studies

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Alexander Smogunov

International Centre for Theoretical Physics

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F. Di Tolla

International School for Advanced Studies

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S. de Gironcoli

International School for Advanced Studies

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J.A. Torres

International Centre for Theoretical Physics

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F. Ercolessi

International School for Advanced Studies

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Jorge Kohanoff

Queen's University Belfast

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Jose M. Soler

Autonomous University of Madrid

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Claudia Bungaro

North Carolina State University

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