Table 1 Breakdown of the computational time needed for the various expensive parts of the code for silicon. An n-type carrier concentration of 2.75 × 1014 cm−3 at 300 K using a (50, 150) mesh set is considered here.
From: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
task | e–ph vertex | ph–ph vertex | e–ph BTEs | e BTE | ph BTE |
|---|---|---|---|---|---|
time (CPU-hours) | 744 | 545 | 1467 | 66 | 28 |