Bridging Time and Length Scales in Materials Science and Bio-Physics

Workshop III: Density-Functional Theory Calculations for Modeling Materials and Bio-Molecular Properties and Functions - A Hands-On Computer Course

October 30 - November 5, 2005

Schedule and Presentations

Program Poster PDF

Pictures

Organizing Committee:

Peter Blaha (Technische Universität Wien)
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Karlheinz Schwarz (Technische Universität Wien)

Scientific Background

This hands-on course focuses on the application of density-functional theory (DFT) to electronic-structure and total-energy calculations in different scientific fields. It gives an introduction to density-functional theory and methods to solve the Kohn-Sham equation. To obtain hands-on experience with such calculations the (full-potential) Augmented Plane Wave plus local orbitals (APW+lo) method as embodied in the WIEN2k code will be used. It is the aim of the workshop that participants gain a broad (and deep) understanding of what DFT calculations can provide. The workshop program combines morning lectures, which elucidate the theoretical concepts and numerical procedures, with practical sessions in the computer laboratory where the basics of the calculations explained and demonstrated and simple research problem tackled. In addition to condensed matter physics, emphasis is placed on fields like biology and surface chemistry.

• APW and LAPW method
• the WIEN2k code
• Comparison of different methods and codes
• Algorithms for total-energy minimization and forces
• k-point summation and "electron temperature"
• Structure optimization, phase transitions, phonons
• Exchange-correlation functionals
• Charge densities, energy bands, density of states, and Fermi surfaces
• QM/MM calculations and applications to Biophysics
• Ab initio molecular dynamics, kinetic Monte Carlo, and thermodynamics
• core-level shifts
• Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering
• Excited states: GW and TD-DFT calculations
• Exact exchange

Speakers

Registration

All spaces have been filled for the hands-on practical sessions, and we are no longer accepting applications for the workshop. You may still attend the morning lectures on a space-available basis: please e-mail .

Contact Us:

Institute for Pure and Applied Mathematics (IPAM)
Attn: MAWS3
460 Portola Plaza
Los Angeles CA 90095-7121
Phone: 310 825-4755
Fax: 310 825-4756
Email: ipam@ucla.edu
Website: http://www.ipam.ucla.edu/programs/maws3/