Difference between revisions of "Computational Pathways"
From William Parker Wiki
(Created page with "{| class="wikitable" |- ! colspan ="2" | Representation ! colspan ="2" | Theory |- | rowspan ="2" | Plane waves | rowspan ="2" | Pseudopotential | Density functional theory...") |
(No difference)
|
Revision as of 19:06, 7 November 2021
| Representation | Theory | ||
|---|---|---|---|
| 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 | |
