Schrödinger materials science suite workshop (Linköping, November 2017)
|Schrödinger materials science suite workshop (Linköping, November 2017)
|Workshop on using the Schrödinger materials science suite with Quantum Espresso
|Type of event
A one day workshop on 16th November 9:30 - 17:00 presented by Dr Jacob Gavartin from Schrödinger on using the Schrödinger Materials Science Suite available on e.g. Triolith at NSC.
After an overview of the Schrödinger suite, going through tools for structure libraries generation providing a basis for high-throughput materials screening and specific examples of the Quantum Espresso calculation workflows: calculation setup, bulk properties: band structures, projected densities of states, effective screening medium approach for electrochemical properties, transition states with nudged elastic bands method, phonon calculations. Finally, the automation of data collection, analysis, and decision making will be discussed.
Please bring a laptop for the hands-on sessions after lunch. Coffee is included.
Course web page and registration
For more information and registration, see the Schrödinger events page.