Sune R. Bahn

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spread in almost all computing fields, but in computational physics and chemistry its use has been quite modest until recently. One reason for this lag is the dominant focus on speed and a common disregard for the user interface. Another reason is that many of the production codes in computational physics and chemistry trace their histories back to when OOP(More)
G. Rubio-Bollinger,1 S. R. Bahn,2 N. Agraït,1 K. W. Jacobsen,2 and S. Vieira1 1Laboratorio de Bajas Temperaturas, Departamento Física de la Materia Condensada C-III, Instituto Universitario de Ciencia de Materiales “Nicolás Cabrera,” Universidad Autónoma de Madrid, E-28049 Madrid, Spain 2Center for Atomic-scale Materials Physics, Department of Physics,(More)
The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate that the metals which form chains exhibit pronounced(More)
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