Matter Modeling
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Andrew Rosen's user avatar
Andrew Rosen
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question
35
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
May 1, 2020
question
26
What is the largest material that has been studied using density functional theory?
May 1, 2020
answer
26
What are good ways to reduce computing time when working with large systems in VASP?
May 1, 2020
answer
25
k-points and ENCUT convergence tests before or after relaxation?
Aug 2, 2020
answer
23
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, 2020
answer
23
Why do we have so many DFT codes (softwares)? Are they redundant?
May 1, 2020
question
23
Enforce a space group on a given crystal structure
May 2, 2020
answer
22
Available methods and codes for materials discovery / crystal structure prediction?
May 1, 2020
question
21
What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?
May 1, 2020
answer
20
How to calculate diffraction pattern from a model of unit cell?
May 1, 2020
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Disparity between training and testing errors with deep learning: the bias-variance tradeoff and model selection