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Questions tagged [dfpt]

Questions related to Density Functional Perturbation Theory.

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19 votes
1 answer
3k views

Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?

When proposing or predicting new materials, whether in the bulk or in two dimensions, it is important to discuss the stability of the system. This is usually done through thermodynamics and(or) ...
epalos's user avatar
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12 votes
1 answer
194 views

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

Computational 2D Materials Database (C2DB), 2D structures and layered materials, and 2D Materials Encyclopedia are three major databases for two-dimensional materials based on DFT calculation. However,...
Jack's user avatar
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5 votes
1 answer
274 views

Phonon calculations using DFPT

I'm currently working on phonon calculations using Phonopy and VASP DFPT approach with a 2x2x1 supercell. I'm seeking guidance on: K-Points Selection: How should I determine the appropriate k-points ...
Farah Shehzadi's user avatar