Hello everyone,
I want to learn about high-throughput DFT calculations, but I have no idea so far where to start or what tools to use. I want to learn it from scratch. Any suggestions (papers, tools, website, YouTube video) would be really helpful for a beginner like me.
Thanks.
Materials Design (the people behind MedeA) have some webinars on high throughput computations using their proprietary (and expensive) tools: https://www.materialsdesign.com/webinars
"High throughput" is usually the ability to schedule and execute a large number of calculations with minimal effort, followed by analysis. We have managed to do this using Python scripts, which is a poor man's solution, without the power of the professionally developed tools.
I'll leave a link to an interesting paper where you can get a grasp about how to set up a system to do high-throughput DFT. As you can read, several parts of this process could be adapted to different realities, with scripts for the best usage of the resources available for you.
Article A high-throughput infrastructure for density functional theo...
Thank you B. R. Ramachandran and Lucas Gian Fachini for your informative replies.
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