Matter Modeling Beta
Andrew Rosen
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See https://asrosen.com/ for more about me.

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30
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
Tools for high-throughput DFT studies?
Jul 20 '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
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Disparity between training and testing errors with deep learning: the bias-variance tradeoff and model selection

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