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Welcome Statement

The physical reality of our world is often complicated and difficult to unveil. Fortunately now it can be efficiently simulated in a computer. In fact in many situations, when experiments are too complicated, too expensive or too difficult to interpret, or when there are no experiments at all, it is useful to perform computational experiments. In these one solves with a computer the fundamental laws governing the physical phenomena. Such an approach has become a successful strategy in materials science and device designing and it is now invading other scientific areas such as biology and in a future medicine. However "teaching" to a computer how to solve a problem is complicated in itself. The research program of the Computational Spintronics Group at Trinity College Dublin aims at developing a series of sophisticated methods for simulating small-scale devices, in particular including magnetic elements. These allow us to predict their properties ahead of experiments and to tackle challenging problems with a potential for generating novel revolutionary devices. Such devices are then pursued experimentally by our colleagues at the Center for Research on Adaptive Nanostructures and Nanodevices (CRANN).

Stefano Sanvito

Latest News and Research Highlights

17 April 2013

One application, one material ... and one theory to find them all

My inaugural lecture titled "One application, one material ... and one theory to find them all" is now available (with slides) at both: Youtube http://youtu.be/RaMGPo1IqzATCD iTune https://itunes.apple.com/ie/itunes-u/school-of-physics/id606175976?mt=10Tune in if you wish to know more on how to discover new materials custom-made for a specific applications by using a computer: from the Katana sword to the Intel Nano-chip.

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20 February 2013

The high-throughput highway to computational materials design

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

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22 Novemeber 2012

Follow the money, do the research

Some more press on the new ERC grant ...http://www.irishtimes.com/newspaper/sciencetoday/2012/1122/1224326937858.html

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24 September 2012

New ERC Starting Grant Award: QUEST

Prof. Sanvito has been awarded the prestigeous European Research Council (ERC) starting award (consolidator). This is for a project titled "Quantitative electron and spin transport theory for organic crystals based devices", in short QUEST. QUEST will develop a fully quantitative theory of electron and spin transport in real nanoscale devices made of organic crystals . Our effort will create the necessary knowledge for advancing two technological areas crucial for the development of novel high-tech products for mass consumers, namely organic electronics and organic spintronics. In particular we will develop and implement the theoretical tools for investigating how charge and spin move across hybrid organic/inorganic heterostructures at a level of predictive power which will allow us, not only to gain understanding, but also to achieve rational design of new devices. As such Quest will solve both the direct problem of explaining experimental data and the inverse one of rationally designing innovative device architectures comprising new materials blends. Equally important is the fact that the project will produce a substantial amount of high-end scientific software , which will be then distributed freely to the academic community. See also the recent article on the Irish Times: http://www.irishtimes.com/newspaper/finance/2012/0924/1224324316343.html

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7 June 2012

PhD and Postdoc positions available in the CRONOS consortium

Several postdoctoral researcher and PhD positions are available from June the 1st 2012 with the EU-FP7-sponsored CRONOS consortium. CRONOS is a large European project aiming at constructing a quantitative theory for charge and spin-dynamics in real materials, with applications in the areas of solar energy and magnetic recording. The consortium also includes two experimental groups, who will validate the theoretical work with experiments in the field of ultra-fast spectroscopy. The main theoretical tool for the project will be time-dependent density functional theory, in particular in the spirit of real time simulations. The consortium aims at both developing fundamental theoretical aspects (including the development/extension of new exchange and correlation functional to the time-dependent case, time-dependent non adiabatic electron-ion dynamics and quantum optimal control theory) and applying such development to real charge and spin dynamics problems. The experimental activity will be concentrated on using advanced methods of ultra-fast laser spectroscopy for probing charge and spin dynamics. Applications must include a cover letter detailing how you meet the selection criteria for the post, together with a CV and the name and contact details of referees (e-mail address). Informal enquiring and applications should be sent to the group leaders: Prof. S. Sanvito (Trinity College Dublin, sanvitos@tcd.ie) Spin-dynamics and consortium coordinatorProf. E.K.U. Gross (Max Planck Halle, hardy@mpi-halle.mpg.de) Fundamental aspects and spin-dynamicsProf. A. Rubio (Universidad del Pais Vasco, angel.rubio@ehu.es) Charge dynamicsProf. A. Castro (Universidad de Zaragoza, acastro@bifi.es) Quantum Optimal Control theory, Code developmentProf. Esa Rasanen (University of Jyväskylä, erasanen@jyu.fi) Fundamental Aspects, charge dynamicsDr. Carlo Andrea Rozzi (CNR S3 Modena, carloandrea.rozzi@nano.cnr.it) Charge dynamicsProf. Martin Wolf (Fritz Haber Institute Berlin, wolf@fhi-berlin.mpg) Charge and spin dynamics experimentalProf. Christoph Lineau (Universitaet Oldenburg, christoph.lienau@uni-oldenburg.de) Charge dynamics experimentalDr. Ursula Ebels (CNRS-CEA Spintec, ursula.ebels@cea.fr) Spin-dynamics experimental

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28 Novemeber 2011

New Variational version of SIC

A new variational form for the atomic self-interaction correction method has been recently published [Phys. Rev. B 84, 195127 (2011)]. This extends on the previous non-variational version and allows one to calculate forces and geometries for solids and molecules. We have implemented such a scheme both in Siesta and a plane-wave code and the same method is available together quantum transport in Smeagol. The paper is a collaboration with University of Cagliari (Italy) within the EU project ATHENA.

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29 August 2011

Current induced forces in Smeagol

The possibility of calculating current induced forces is now a reality in Smeagol. A new work, published in Phys. Rev. B this week [Phys. Rev. B 84, 085445 (2011)], demonstrates the implementation of a current induced forces algorithm in Smeagol. As a demonstration we have evaluated the migration barriers for Si adatoms on C-nanotubes and demonstrated that Si can be moved efficiently at relatively moderate current densities. Problems such as electron-migration can now be tackled with first principles methods.

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23 May 2011

New Review article on Molecular Spintronics

A new review article on Molecular Spintronics has been published today in Chemical Society Reviews. Check out Chem. Soc. Rev., 2011, 40, 3336-3355 at our publication list page.

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5 April 2011

New Computational Spintronics Blog

As a quick vehicle to share information and opinions on science and what is around it, visit our new blog at ..... see below

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