UAB Digital Repository of Documents 3 records found  Search took 0.00 seconds. 
1.
30 p, 6.7 MB Siesta : recent developments and applications / Garcia, Alberto (Institut de Ciència de Materials de Barcelona) ; Papior, Nick (Technical University of Denmark) ; Akhtar, Arsalan (Institut Català de Nanociència i Nanotecnologia) ; Artacho, Emilio (CIC Nanogune BRTA) ; Blum, Volker (Duke University) ; Bosoni, Emanuele (Institut de Ciència de Materials de Barcelona) ; Brandimarte Mendonça, Pedro (Donostia International Physics Center) ; Brandbyge, Mads (Technical University of Denmark) ; Cerdá, J. I. (Instituto de Ciencia de Materiales de Madrid) ; Corsetti, F. (CIC Nanogune BRTA) ; Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ; Dikan, Vladimir (Institut de Ciència de Materials de Barcelona) ; Ferrer, J. (Universidad de Oviedo) ; Gale, Julian (Curtin University) ; García-Fernández, P. (Universidad de Cantabria) ; García-Suárez, V. M. (Universidad de Oviedo) ; García, Sandra (Institut Català de Nanociència i Nanotecnologia) ; Huhs, Georg (Barcelona Supercomputing Center) ; Illera, Sergio (Institut Català de Nanociència i Nanotecnologia) ; Korytár, R. (Charles University) ; Koval, Peter (Tolosa Hiribidea) ; Lebedeva, Irina S (CIC Nanogune BRTA) ; Lin, Lin (University of California) ; López-Tarifa, P. (Centro de Física de Materiales) ; Mayo, S. G. (Departamento de Física de la Materia Condensada) ; Mohr, S. (Barcelona Supercomputing Center) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Postnikov, A. (LCP-A2MC) ; Pouillon, Y. (Universidad de Cantabria) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Robles, R. (Centro de Física de Materiales. Centro Mixto) ; Sanchez-Portal, Daniel (Donostia International Physics Center) ; Soler Torroja, José M. (Departamento de Física de la Materia Condensada) ; Ullah, R. (CIC Nanogune BRTA) ; Yu, V. W. Z. (Duke University) ; Junquera, J. (Universidad de Cantabria)
A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. [...]
2020 - 10.1063/5.0005077
Journal of chemical physics, Vol. 152, Issue 20 (May 2020) , art. 204108  
2.
17 p, 868.1 KB Impact of vacancies on diffusive and pseudodiffusive electronic transport in graphene / Cresti, Alessandro (Université Grenoble Alpes) ; Louvet, Thibaud (Institut Català de Nanociència i Nanotecnologia) ; Ortmann, Frank (Institut Català de Nanociència i Nanotecnologia) ; Dinh, Van Tuan (Institut Català de Nanociència i Nanotecnologia) ; Lenarczyk, Pawel (Institut Català de Nanociència i Nanotecnologia) ; Huhs, Georg (Barcelona Supercomputing Center) ; Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)
We present a survey of the effect of vacancies on quantum transport in graphene, exploring conduction regimes ranging from tunnelling to intrinsic transport phenomena. Vacancies, with density up to 2%, are distributed at random either in a balanced manner between the two sublattices or in a totally unbalanced configuration where only atoms sitting on a given sublattice are randomly removed. [...]
2013 - 10.3390/cryst3020289
Crystals, Vol. 3, Issue 2 (June 2013) , p. 289-305  
3.
8 p, 4.5 MB Unconventional current scaling and edge effects for charge transport through molecular clusters / Obersteiner, Veronika (Technische Universität Graz) ; Huhs, Georg (Barcelona Supercomputing Center) ; Papior, Nick (Institut Català de Nanociència i Nanotecnologia) ; Zojer, Egbert (Technische Universität Graz)
Metal-molecule-metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule and ensemble junctions focusing on the fundamentals of transport through molecular clusters. [...]
2017 - 10.1021/acs.nanolett.7b03066
Nano letters, Vol. 17, issue 12 (Dec. 2017) , p. 7350-7357  

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