Search for tag: "convergence threshold"

DFT: Stretching frequency of a diatomic molecule Cl2, phonon dispersion relations of diamond, and LO-TO splitting, IR activity, and dielectric constant of GaAs (Tutorial 4.1)

2018 PARADIM SUMMER SCHOOL Lab 3

From  James Overhiser 119 plays

DFT: Automatic optimization of atomic coordinates of Cl2 and unit cell of graphite, elastic constant of diamond (Tutorial 3.1)

2018 PARADIM SUMMER SCHOOL Lab 4

From  James Overhiser 110 plays