![]() QuantumWise Presentation (chair: Max Migliorato)ġ2:00 Atomistix ToolKit – a platform for atomic-scale simulations of nanoelectronic devicesĪnders Blom (QuantumWise-Copenhagen, Denmark)ġ2:45 working Lunch, Networking, Hands-on Sessions and Posters Thomas Hollins (University of Durham, UK)ġ1:00 Choosing DFT Functionals and Supercells for Oxygen Vacancies and Localized Electrons in Cerium DioxideĬhristopher Castleton (University of Nottingham Trent, UK)ġ1:20 Hybrid organic/perovskite semiconductors studied via DFT calculations: from 2H-Pbl2 to hybrid PMPIġ1:40 Magneto-optics of rare earth dopants in semiconductorsīen Hourahine (University of Strathclyde, UK) ![]() Regular Programme Thursday 19 th January 2012ġ0:00 Opening remarks (Marco Califano - University of Leeds)ġ0:05 Invited: First-principles optical response of semiconductors and oxide materialsġ0:40 The Optimised Effective Potential Via The Hylleraas Method Applied To Semiconducting And Insulating Systems Rita Magri (University of Modena & Reggio Emilia)ĭavid Whittaker (University of Sheffield) Max Migliorato (University of Manchester)ġ1:30 Ab Iinitio Calculations of Structural and Electronic Properties of Semiconductorsġ4:30 Pseudopotentials for Bandstructure Calculations ![]() Training Day Programme Wednesday 18 th January 2012ġ0:00 Empirical Potential Methods and Strain in Atomistic Simulations
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