Scientific programme: (Download of the introductory lectures)

The 15th WIEN workshop deals with density functional (DFT) calculations using the (full-potential) Augmented Plane Wave plus Local Orbitals (APW+lo) method as embodied in the WIEN2k code (or related topics).

The workshop covers three aspects:

• Introduction to DFT, APW+lo, and WIEN2k
• Applications using WIEN2k code (and related methods)
• Lectures on and exercises with WIEN2k

• 16.00 to 19.00 Registration
• after 18.00 Get together (light buffet and drink reception, which will take place near the registration desk)

• 8.00 Registration
• 9.00 K.Schwarz (TU Vienna):
  Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method
• 10.00 P.Blaha (TU Vienna):
  An overview of the WIEN2k package
• 11.00 Coffee break
• 11.30 Exercise I (getting started, struct file, init)

• 13.00 Lunch (Mensa)

• 14.00 P.Blaha (TU Vienna):
  WIEN2k: input and output files (density, DOS, band structure)
• 15.30 Exercise II (volume optimization + force minimization)

• 16.00 Coffee break (during the excecises)

• 9.00 P.Blaha(TU Vienna):
  Results and properties: supercells, forces, x-ray spectra, phonons, iterative diagonalization
• 10.00 Karlheinz Schwarz (TU Vienna):
  Magnetism
• 10.30 Fabien Tran (TU Vienna):
  LDA+U and forces
• 11.00 Coffee break
• 11.30 Exercise III (supercell and xspec)

• 13.00 Lunch (Mensa)

• 14.00 Claudia Ambrosch-Draxl (Univ.Leoben, Austria):
  The calculation of optical properties
• 14.30 P.Blaha(TU Vienna):
  Installation of WIEN2k (procedure and computer requirements)
• 15.00 Exercise IV (optics and magnetism)
• 16.00 Coffee break

• 9.00 Robert Laskowski (TU Vienna):
  Spin-orbit coupling and non-collinear magnetism
• 9.45 Karlheinz Schwarz, R.Laskowski, P.Blaha (TU Vienna):
  Nanomesh: h-BN on transition metal (111) surfaces
• 10.30 Coffee break

• 11.00 Jan Rusz, S.Rubino, P.Novak (Uppsala, Sweden):
  DFT simulations of ELNES amd EMCD
• 11.30 Fabien Tran (TU Vienna):
  Jahn-Teller distortion in PrO₂
• 12.00 Lorenzo Pardini, V.Bellini, C.Ambrosch-Draxl, F.Manghi (Modena, Italy):
  XMCD spectra of bulk transition metals

• 12.30 Lunch (Mensa)

• 14.00 General discussion on WIEN2k (P.Blaha, K.Schwarz, C.Ambrosch-Draxl, R.Laskowski)
  (questions, problems, suggestions, etc)
• 14.30 Micro POSTER presentation
  Maximum is 2 minutes per poster (power point presentations)
• 15.00 POSTER session
• Coffee during the poster session
• 16.00 Exercise V (LDA+U, spin-orbit coupling)
• 18.00 departure for "Heuriger" (Viennese wine tavern)

• 9.00 Stefaan Cottenier, D.Torumba, P.Novak (RWTH Aachen, Germany):
  Hybrid exchange-correlation functionals applied to hyperfine interactions at actinitde impurities in Fe
• 10.00 Pavel Novak, J.Rusz (Prague, Czech Republic):
  Updated QTL program
• 10.30 Coffee break

• 11.00 Ricardo Gomez Abal (Fritz-Haber Institut Berlin, Germany):
  The all-electron GW method based on WIEN2k
• 11.45 Claudia Ambrosch-Draxl (Univ. Leoben, Austria):
  Excitonic effects in semiconductors
• 12.30 K.Schwarz (TU Vienna):
  Closing remarks

Posters

• Seung Su Baik (Pohang, South Korea):
  Electronic structure and magnetic properties of spinel FeCr₂S₄ and monoclinic FeCr₂Se₄
• Karel Carva, I.Turek (Uppsala, Sweden):
  Bulk and epitaxial Co₂MnSi systems: ab intio calculations
• Hongchul Choi (Pohang, South Korea):
  Electronic structure and magnetic properties of MnV₂O₄ and monoclinic FeCr₂Se₄
• Martin Divis (Prague, Czech Republic):
  Electronic structure and magnetism of UCoGe from first principles
• Kataryna Foyevtsova, H.Jeschke, R.Valenti (Frankfurt, Germany):
  Comparative ab initio calculations of Ca₂CuCl₄ and Cs₂CuBr4 electronic properties
• Nataliya Goncharuk, L.Smrcka, J.Kucera, V.Holy, K.Olejnik, V.Novak (Prague, Czech Republic):
  XANES at the Mn-K-edge in (Ga,Mn)As diluted magentic semiconductors
• S. Cottenier (RWTH Aachen, Germany), Katrin Koch (Dresden, Germany):
  Electron penetration in the nucleus and its effect on the electric field gradients
• Rajendra Kothari, M.Sharma, B.K.Sharma (Rajasthan, India):
  Application of Compton scattering in studies of the electronic structure of materials
• Oleg Rubel, I.Nemth, A.Szajek (Marburg, Germany):
  Modelling the compositional dependence of electron diffraction in GaAs. and GaP-based compound semiconductors
• Markus Valtiner, G.Grundmeier (Düsseldorf, Germany):
  Hydroxide adsorption on ZnO(0001) surfaces
• Miroslaw Werwinski, A.Szajek (Poznan, Poland):
  The electronic and magnetic properties of UPdAs₂

©2001 by P. Blaha and K. Schwarz