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Andrew Rosen

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29 What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets? May 1 '20
25 What is the largest material that has been studied using density functional theory? May 1 '20
22 Enforce a space group on a given crystal structure May 2 '20
21 What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product? May 1 '20
21 k-points and ENCUT convergence tests before or after relaxation? Aug 2 '20
21 Available methods and codes for materials discovery / crystal structure prediction? May 1 '20
21 Why do we have so many DFT codes (softwares)? Are they redundant? May 1 '20
19 Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications? Jun 9 '20
19 What are good ways to reduce computing time when working with large systems in VASP? May 1 '20
18 Tools for high-throughput DFT studies? Jul 20 '20
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