Programme Outline
Training Day Programme
Wednesday 18th January 2012
10:00 Empirical Potential Methods and Strain in Atomistic Simulations
Max Migliorato (University of Manchester)
11:30 Ab Initio Calculations of Structural and Electronic Properties of Semiconductors
Matt Probert (University of York)
13:30-14:20 Atomistix ToolKit tutorial
14:30 Pseudopotentials for Bandstructure Calculations
Rita Magri (University of Modena & Reggio Emilia)
16:00 Photonic Structures
David Whittaker (University of Sheffield)
Regular Programme
Thursday 19th January 2012
Ab Initio I (chair: Rita Magri)
10:05 Invited: First-principles optical response of semiconductors and oxide materials
Leonardo Bernasconi (STFC RAL, UK)
10:40 The Optimised Effective Potential Via The Hylleraas Method Applied To Semiconducting And Insulating Systems
Thomas Hollins (University of Durham, UK)
11:00 Choosing DFT Functionals and Supercells for Oxygen Vacancies and Localized
Electrons in Cerium Dioxide
Christopher Castleton (University of Nottingham Trent, UK)
11:20 Hybrid organic/perovskite semiconductors studied via DFT calculations: from 2HPbl2
to hybrid PMPI
Laurent Pedesseau (INSA-Rennes, France)
11:40 Magneto-optics of rare earth dopants in semiconductors
Ben Hourahine (University of Strathclyde, UK)
QuantumWise Presentation (chair: Max Migliorato)
12:00 Atomistix ToolKit : a platform for atomic-scale simulations of nanoelectronic devices
Anders Blom (QuantumWise-Copenhagen, Denmark)
13:00-14:40 Atomistix ToolKit tutorial
Quantum Nanostructures I (chair: Marco Califano)
14:40 Invited: Catastrophes in electron transport across graphene interfaces
Vadim Cheianov (University of Lancaster, UK)
15:15 Effective atomic pseudopotentials for large scale simulations
Gabriel Bester (Max Planck Institut, Stuttgart, Germany)
15:35 Symmetry reduction in multiband Hamiltonians for semiconductor quantum dots:
The role of interfaces and higher energy bands
Stanko Tomic (University of Salford, UK)
15:55 Comparison of continuum k.p and atomistic Tight Binding methods for the analysis of InAs/GaAs quantum dots
Daniele Barettin (University of Rome Tor Vergata, Italy)
16:15 NEGF theory of quantum dot fluorescence
Urs Aeberhard (Forschungszentrum Julich, Germany)
Devices (chair: Morten Willatzen)
17:05 Modelling multilayer structures with circularly birefringent materials
Entesar Ganash (University of Sheffield, UK)
17:25 Simulation of surface acoustic waves for broadband modulation of quantum
cascade lasers
Jonathan Cooper (University of Leeds, UK)
17:45 A rigorous calculation of tunneling current for the quantum-well Schottky
structure
M. Ali Pourghaderi (Swansea University, UK)
18:05 Microscopic theory of intersubband thermophotovoltaic devices
Mauro F. Pereira (Sheffield Hallam University, UK)
Friday 20th January 2012
Ab Initio II (chair: Matt Probert)
9:30 Invited: Interfaces and surfaces of III-V semiconductors: from growth issues to
electronic properties
Rita Magri (University of Modena & Reggio Emilia, Italy)
10:05 Fermi-level pinning in polar semiconductor nanorods explored with linear-scaling
DFT calculations
Nicholas D.M. Hine (Imperial College London, UK)
10:25 Density functional studies of the defect-induced electronic structure modifications
in bilayer boronitrene
Aniekan Magnus Ukpong (University of Pretoria, South Africa)
Nitrides (chair: Ben Hourahine )
11:15 Linear and non-linear electro-elastic coupling, with complete symmetry analysis
and DFT calculations applied to GaN and AlN compounds in wurtzite structure
Jacky Even (Universite Europeenne de Bretagne, France)
11:35 Effect of the local polarization in nitride nanostructures
Miguel A. Caro (Tyndall National Institute, Cork, Ireland)
11:55 Impact of non-linear piezoelectricity on excitonic properties of III-N semiconductor quantum dots
Joydeep Pal (University of Manchester, UK)
Accelrys Presentation (chair: Max Migliorato)
12:15 An introduction to DFTB+
Martin Persson (Accelrys Ltd., UK)
13:00-13:50 Atomistix ToolKit tutorial
Quantum Nanostructures II (chair: Stanko Tomic)
14:00 Invited Geometry effects in waveguiding and electronic properties
Morten Willatzen (University of Southern Denemark)
14:35 Path Integral Monte Carlo simulations of charge carriers in vertically and
laterally coupled quantum rings
Jaroslaw Jarzynka (Heriot Watt University, UK)
15:15 Symmetry-adapted formalism to calculate elastic and electronic properties of (111)-oriented zincblende quantum dots
Oliver Marquardt (Tyndall National Institute, Cork, Ireland)
Nanoscale Science and Design (chair: Max Migliorato)
16:05 Photon absorption in periodically regimented nanostructures
Francisco Manuel Gomez-Campos (Universidad de Granada, Spain)
16:25 Atomic basis sets for first-principle studies of Si nanowires
Dimpy Sharma (Tyndall National Institute, Cork, Ireland)
16:45 Engineering correlations for efficient single exciton gain in nano-crystals
Peter G. McDonald (Heriot Watt University, UK)
17:05 Negative-mass electronic transport in Gallium Nitride using analytic
approximations in Monte-Carlo Simulations
Daniel R. Naylor (University of Hull, UK)
17:25 Optoelectronic properties of InAs/GaSb superlattices with asymmetric interfaces
Elzbieta Machovska-Podsiadlo (University of Technology, Poland)
17:45 Concluding remarks from the workshop chairs
17:50 End
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