DFT for Catalysis Summer School

Institute for Computational Molecular Science Education

This workshop is supported by funding from National Science Foundation.

Dates: June 12–18, 2022

Application deadline: April 15
Decision on applications: April 29

Location: Mississippi State University, Starkville, MS
(The nearest airport is Columbus, MS (GTR); Free shuttles from the airport to the university (travel time 20 minutes).)

Eligibility: graduate student, undergraduate student (with junior or senior standing), postdoctoral, early career faculty

Registration Fee: $100 (waived for participants from non-PhD granting institutes)

Financial Aid: Financial support is available to cover housing (in university dormitory), meals, and parking cost for all non-local participants. Limited number of travel stipends ($500) are available to help broaden participation.

Density functional theory (DFT) has become an essential tool for modeling chemical reactions due to its relatively low computational cost and favorable scaling with the system size. This course will present a theoretical and practical introduction to computational techniques for studying chemical catalysis and kinetics. Participants will learn practical aspects of DFT calculations and advanced topics such as the effect of solvation on chemical reactions. The open-source software CP2K will be used for the hands-on tutorial sessions.

Expected number of participants: 40

Equipment Needed: Students are encouraged to bring their laptop.

Mike Janik, Pennsylvania State University
Eric Jankowski, Boise State University
Andrew J. Medford, Georgia Institute of Technology
Neeraj Rai, Mississippi State University
Sapna Sarupria, University of Minnesota
Jindal Shah, Oklahoma State University
Michael Shirts, University of Colorado, Boulder
Kieron Burke, University of California, Irvine (Keynote talk); Virtual

Tentative Schedule

June 12

June 13
Morning: Fundamentals of DFT
Afternoon: Fundamentals of Catalysis
Evening: Free

June 14
Morning: Introduction to Linux/HPC/CP2K
Afternoon: Diversity/Inclusion workshop
Evening: HPC/computer set up/computational housekeeping

June 15
Morning-I:  Practical aspects of DFT calculations
Morning-II: Surfaces/Binding Energy/Vibrational Frequencies
Afternoon: Hands-on session
Evening: Poster Session

June 16:
Morning:  Activation Energy, Microkinetics, Rate Expressions
Afternoon: Hands-on session
Evening: Invited Talk

June 17:
Morning: Solvation/Electrochemistry
Afternoon: Hand-on session

June 18:
Morning: Special Topics/Open Project Discussions
Afternoon: Depart