WIEN2k Hands-On Workshop for New and Existing Users | (smr 3929)
Starts 8 Apr 2024
Ends 19 Apr 2024
Central European Time
Kastler Lecture Hall (AGH)
Strada Costiera, 11
I - 34151 Trieste (Italy)
The call for applications will be open soon.
An ICTP meeting
This 10-day workshop consists of lectures blended with hands-on sessions designed to introduce users to or advance skills in materials modelling with WIEN2k (a solid-state density-functional theory package). The event targets graduate students, early-career scientists, experienced users.
The WIEN2k code is one of the most accurate density functional theory (DFT) codes for solids and can be applied to all elements of the periodic table; it is currently the most popular all-electron DFT code for solids. Many materials characteristics can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor, the electric polarization, band topology. This event includes lectures that provide basic foundation, scientific talks that highlight illustrative examples on application of DFT to solving specific materials problems, and hands-on tutorials designed at the basic and advanced levels.
Foundations of augmented-plane-wave plus local orbitals (APW+lo) method
Band structure (atom- and orbital-projected), density of states, effective masses
Forces and stresses, structure optimization, phonons
Supercells, defects, effective band structure
Surfaces and catalysis
Exchange-correlation functionals beyond PBE
X-ray and electron energy loss spectroscopy
Topological characteristics (Z2, Chern number, chirality of Weyl points)
Pitching DFT results to scientific community
Peter BLAHA, TU Wien, Austria
Stefaan COTTENIER, University Gent, Belgium
Andres GOMEZ, McMasters University, Canada
Leila KALANTARI, TU Wien, Austria
Georg MADSEN, TU Wien, Austria
Laurence MARKS, Northwestern Univ., USA
Xavier ROCQUEFELTE, University Rennes, France
Oleg RUBEL, McMasters University, Canada
Karlheinz SCHWARZ, TU Wien, Austria
Nicola SERIANI, ICTP Trieste, Italy
Fabien TRAN, VASP, Austria
Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries. There is no registration fee.
Peter Blaha (TU Vienna, Austria), Oleg Rubel (McMaster University, Canada), Local Organiser: Nicola Seriani (ICTP)