Difference between revisions of "Computational Pathways"
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Latest revision as of 19:08, 7 November 2021
| Representation | Method | ||
|---|---|---|---|
| Plane waves | Pseudopotential | Density functional theory | Density functional perturbation theory |
| Total energy & structure | Phonon frequencies and vibrational density of states | ||
| Cutoff energy kmax2 < 2 Ecutoff | Standard Solid-State Pseudopotentials | Quantum ESPRESSO | |
