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Which Electronic Structure Method for the Study of Defects?
June 8, 2009 to June 10, 2009
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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- Reduced and doped TiO2: what is the nature of the defect states?
Gianfranco Pacchioni - Defect calculations using the screened exchange hybrid functional
John Robertson, S. J. Clark - Progress on screened, multi- and local-range separated hybrids in DFT
Gustavo Scuseria - Accurate defect levels in Group IV semiconductors by the HSE06 functional in supercells
Peter Deák, Balint Aradi,Thomas Frauenheim, Adam Gali - Overcoming the doping asymmetry problem in wide gap semiconductors
Su-Huai Wei - Hybrid-functional calculations with plane-wave basis sets: The effect of the integrable divergence on total energies, energy eigenvalues, and defect energy levels
Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas - Hybrid functional calculations of defects in high-k dielectrics and at semiconductor-oxide interfaces
Peter Broqvist, Audrius Alkauskas, Alfredo Pasquarello - The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
Ricardo Gomez Abal, Hong Jiang, Patrick Rinke, Matthias Scheffler - The “band-gap problem” vs. the “band-edge problem” in theoretical calculations of defect levels
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello - Defect Formation Energies without the Band Gap Problem: Combining DFT and GW
Patrick Rinke - SiO2 DFT and beyond
Layla Martin-Samos, Y. Limoge, G. Bussi, A. Ruini, M. Caldas - Unsolved problems with point defect calculations
Walter R. L. Lambrecht - LDA+U and hybrid functionals applied to the study of defects in oxide and nitride semiconductors
Anderson Janotti, Chris G. Van de Walle - The merits of DFT-LDA and beyond it towards excited states: a perspective from defects in SiC
Michel Bockstedte - Computing free energy contributions of point defects
Jörg Neugebauer, Blazej Grabowski, Tilmann Hickel - Advances in Electronic Structure Methods for Defects and Impurities
Chris G. Van de Walle - A Many-Body Perturbation Theory perspective to defects in microelectronic devices and materials
Gian-Marco Rignanese, David Waroquiers, Xavier Gonze, Kiroubanand Sankaran, and Geoffrey Pourtois - Fully ab initio supercell corrections for charged defects
Christoph Freysoldt, Joerg Neugebauer, Chris G. Van de Walle - Hybrid Functional Calculations of Jahn-Teller Defects
Shengbai Zhang, Mao-Hua Du, Yiyang Sun - Predicting p-orbital hole-polarons in DFT supercell calculations
Stephan Lany, Alex Zunger - GW quasi-particle spectra from occupied states only
Paolo Umari - Modelling thousands of atoms using Kohn-Sham density functional theory.
Patrick Briddon - Quantum algorithms for modeling the properties of defects in nanocrystals and nanowires
James Chelikowsky - Quantum Monte Carlo calculations for point defects in silicon
Richard Hennig, W. Parker, K. Driver, J. W. Wilkins - Hybrid functionals and GW applied to complex materials
Georg Kresse, C. Franchini, A. Stroppa, M. Shishkin, M. Marsman, and J. Paier - Excited states of defects in solids
Michael Rohlfing, Yuchen Ma - Understanding doping in semiconductor nanocrystals
Steven Erwin
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