of 1
Supplemental Material: Toward precise simulations of the coupled ultrafast
dynamics of electrons and atomic vibrations in materials
Xiao Tong
1
and Marco Bernardi
1,
1
Department of Applied Physics and Materials Science,
California Institute of Technology, Pasadena, CA 91125, USA.
I. ELECTRON-PHONON SCATTERING RATES
FIG. 1. Electron-phonon scattering rates in undoped graphene at 300 K, shown for various Brillouin zone
q
-point
grids. Convergence is achieved for the 420x420x1
q
-grid used in the ultrafast dynamics simulations.
II. PHONON-PHONON SCATTERING RATES
FIG. 2. Phonon-phonon scattering rates at 300 K in graphene, shown along high-symmetry Brillouin zone lines for
all phonon branches. Calculations are shown for 210 x 210 x 1 and 420 x 420 x 1
q
-point grids. The results obtained
for the 210 x 210 x 1 grid are fully converged. The ultrafast dynamics employed a finer, 420 x 420 x 1
q
-point grid,
to match the grid needed for e-ph processes.
E-mail: bmarco@caltech.edu