NSF/CECAM School on Computational Materials Science: From Basics to Applications
Lausanne, July 17, 2017 - July 27, 2017






These topics will be covered in 60-minute tutorial talks:

  • Fundamentals of Ground State DFT: A set of talks will address the foundations of DFT including various functionals (e.g., local-density approximation, generalized gradient approximation, hybrid functionals), van der Waals DFT, as well as advanced implementations of DFT and techniques to treat strong correlations.
  • DFT for excited states: Devoted to methods that go beyond the ionic and electronic ground state. The presentations will include introductions to the treatment of excited states and their implementations.
  • DFT Predictions of Materials Properties: DFT can quantitatively predict the structures and properties of many materials, if it is applied properly. Thus, a set of presentations will highlight various materials systems to which DFT has been successfully applied, focusing on the proper DFT methods and comparisons to experiment.
  • DFT for Materials Discovery: The quantitative accuracy of DFT has reached the point at which it can be used to discover or screen for new materials with beneficial properties. DFT is becoming increasingly adopted in industry. Efforts in high-throughput materials discovery, which incorporate ideas in machine learning, have led to interrogation of vast arrays of candidate materials for applications in catalysis, batteries, separations, photovoltaics, and thermoelectrics.
  • Extrapolating DFT: ab initio Statistical Mechanics and Force Fields: DFT is almost always applied to describe systems at zero temperature and pressure, yet systems of interest are not at these conditions. In this set of presentations, we will address theoretical techniques and applications to extend the capabilities of DFT to nonzero temperatures and pressures.

Additionally to the tutorial talks, there will be:

  • Hot topics: In addition to the tutorial topics above, speakers will present a 20-minute “hot topic” talk on a recent theoretical development or application of DFT. In this way, students will receive a survey of the state of the art.
  • Poster session: The students will get a chance to present their work with a poster contribution. We plan on having a "poster parade" where the students will introduce their poster with a short 2-minute presentation. Poster parade and sessions are set to the beginning of the school so that students and lecturers get acquainted early on. This is a unique possibility for the students to present their work to their peers and renowned scientists of the field alike, enabling them to receive valuable feedback and to start to build a network in the scientific community.