This workshop will deal with the basics and recent advances of electronic-structure theory, especially density-functional theory. Such methods are widely used from biophysics to materials science and are a driving force for the discovery and design of molecules and materials. However, training new researchers to understand the intricacies of the methods is essential to seed further developments and high-profile applications. Our workshop covers basic topics, from the choice of functional or basis set to ways to account for relativity, magnetism, or long-range dispersion and furthermore includes advanced topics like excited-state properties, free energies, and nuclear quantum effects. During this event, we will discuss these concepts and thereby raise awareness for success stories, problems, and current challenges.
The workshop features morning lectures that introduce basics and advanced topics. In the afternoons, participants will gain experience in hands-on sessions guided by skilled tutors. The main computational workhorse for the afternoon sessions will be the FHI-aims all-electron code, which embodies all necessary methods. The overall workshop, however, is not designed to teach a single code, but rather to introduce scientific concepts.
The workshop will be held at:
Isfahan University of Technology, Isfahan, Iran, May 2 - 13, 2016.
For space reasons, the number of participants will be limited to about 70.