Computational Environmental Catalysis at the University of Notre Dame
We are housed in the Computational Molecular Sciences and Engineering Laboratory (CoMSEL), 150 Fitzpatrick Hall, along with the Maginn, Corcelli, Gezelter, Luo, and Stadtherr groups. It is pretty nice digs!
Our research program is built on state-of-the-art first-principles molecular simulation tools based primarily on density functional theory (DFT). These quantum mechanical calculations take advantage of some of the latest and most powerful computers available (including the SaND cluster hosted at the Notre Dame Center for Reseach Computing, CRC) to produce accurate predictions of chemical structure, energetics, and reactivity for systems that were impossible to simulate even just a few years ago. Statistical thermodynamics and kinetics methods provide the coupling to the macroscopic world. The simulations are informed with simple but powerful concepts of chemical structure and bonding-key to both the effective use of the tools and extraction of useful physical insight. We partner closely with experimentalists both to validate results and to provide an avenue for their rapid application.
Plane-wave/pseudopotential DFT: The Vienna ab-initio Simulation Package (VASP)
Local-orbital DFT: Amsterdam Density Functional code (ADF)
Cluster expansions: Alloy Theoretic Automated Toolkit (ATAT)
Henkelman group Vasp scripts (Vasp tools)
Group shared files are kept on the CRC afs space, accessible at /afs/crc.nd.edu/users/w/wschnei1/Group. Ask for access if you need it.
We maintain a group wiki that contains all the group secrets! It is pretty cool. You have to be within Notre Dame to access it. See CoMSEL wiki and click on "login".