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Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop

Requirements:

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Workshop Material

Session Description and links
Day 1, AM Session 1 QM and DFT introduction
Day 1, AM Session 2 HPC introduction and access
Day 1, PM Session 1 Building and geometry optimization
Day 1, PM Session 2 Basis sets, functionals, optimization, reaction energetics
Day 2, AM Session 1 Keynote lecture: Elements of DFT calculations
Day 2, AM Session 2 Electronic structure of solids
Day 2, PM Session 1 Introduction to Catalysis
Day 2, PM Session 2 Surface and Binding Calculations
Day 2, PM Session 3 DEI emPower Hour
Day 3, AM Session 1 Hands-on excercises
Day 3, AM Session 2 Catalysis and Rate Theory
Day 3, PM Session 1 Multi-step reaction and potential energy surface
Day 3, PM Session 2 [Hands-on session
Day 4, AM Session 1 Electrochemistry-I
Day 4, AM Session 2 Hands-on excercise
Day 4, PM Session 1 DFT fundamentals: exchange & correlation functionals
Day 4, PM Session 2 Electrochemistry-II
Day 5, AM Session 1 Microkinetic modeling-I
Day 5, AM Session 2 Microkinetic modeling-II
Day 5, PM Session 1 Hands-on excercise
Day 5, PM Session 2 General Q/A