Ab Initio Tools for Hypothesis Testing
Organizers: Wendy Panero (Ohio State) and Razvan Caracas (Ecole Normale Supérieure de Lyon)
Raman vibrational spectroscopy is one of the most used techniques of analysis and characterization of minerals. As an optical method, it has the advantage of being non-destructive and remote. The analysis can be performed in situ, in the field or laboratory; even Mars will have its own Raman spectrometers landed in a 2020.
We invite participants for a one-day school on computational vibrational spectroscopy targeted towards experimentalists. We will introduce the basic concepts of the ab initio simulations with a focus on the calculation of Raman spectra to facilitate analysis of experimentally observed phase transitions. The workshop will be structured in foundational lectures in the morning, with hands on demonstration exercises in the afternoon. The focus of the hands on demonstration will be to assess the likelihood of structural transitions from vibrational spectra.
7:30am Workshop check-in
8:00-8:15am Welcome (Wendy Panero)
8:15-9:30am Introduction to DFT (Wendy Panero)
9:30-10:00am Coffee Break
10:00-12:00pm Introduction to Calculation of Vibrational Properties (Razvan Caracas)
1:00-1:30pm The Raman RRUFF and WURM databases (Razvan Caracas)
1:30-5:00pm Hands-on Workshop (Wendy Panero and Razvan Caracas)