Materials Science Suite Workshop, Linköping, Sweden

November 16, 2017

Schrödinger's Dr. Jacob Gavartin will present an overview and applications of the Schrödinger Materials Science Suite. The seminar will take place on Thursday, November 16th at Linköping University. Please see below for additional information regarding the agenda and registration.

Seminar Abstract
Rapid advancements in quantum theory, computer science, and computational power brought about tremendous developments in materials research. Yet the impact of modeling in industrial R&D is somewhat hindered by an unclear connection between calculated and experimental parameters, complexity of the calculations, and tedious analysis. We discuss how the software utilization can be drastically improved by integrating the advanced academic code, Quantum ESPRESSO, with the modern modeling environment streamlining structure libraries generation, jobs setup, submission, and analysis. The Schrödinger Materials Science Suite utilizes combinatorial chemistry, quantum chemistry, and automated calculation workflows to provide the basis for rational materials design via virtual screening of materials.  

After giving an overview of the Schrödinger Materials Science Suite, we shall discuss tools for structure libraries generation which provides a basis for high-throughput materials screening. Second, we shall consider 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. We shall see how the integrated solution allows for streamlined analysis of the calculated data, including effective structure analysis, properties sorting and plotting, and aided decision making. The presentation will be accompanied by the hands-on workshop and discussion. 

Registration is free of charge, please register here.

Tentative Agenda

10:05Introduction to the Schrödinger Company
10:15Driving Materials Innovation with Schrödinger Materials Science
12:00Lunch Break
13:00Hands-on Workshop - Part I:
Maestro Materials: Structures Generation, Manipulation, and Calculations with Quantum ESPRESSO
15:00Tea/Coffee Break
15:30Hands-on Workshop - Part II:
Materials Science Suite: Quantum ESPRESSO Workflows
17:00End of Seminar


If you have any questions, please contact Rita Podzuna at

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