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Name: Zhongnan Xu
Type: User
Name: Zhongnan Xu
Type: User
Package that connects density derived electronic charges (DDEC) with VASP calculations to be used in atomic simulation environment (ASE)
Contains bulk structures, surface slabs, and convenience functions to use with the atomic simulation environment (ASE)
My Emacs configurations
ASE interface for quantum espresso
python enhancements of ase.calculators.vasp
ASE wrapper for running mast_structopt jobs
Supporting information data files for manuscript "A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides" by Zhongnan Xu, Jan Rossmeisl, John R. Kitchin
This includes work done for 06-640 molecular simulation class for the fall 2012 semester
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