Reactive force field (ReaxFF) geometry optimization in LAMMPS for fully relaxed twisted bilayer structures; force-field parametrized for MoS2.LAMMPS
Settings
potentialReaxFF
force convergence0.1 eV/Å
pressure convergence10 kbar
geometry optimizationfull
twist angle range deg0.2, 59.6
num optimized structures1,219
Conditions
context:structure relaxation
Density-functional theory electronic-structure calculations with PBE, light tier 1 numeric atomic orbital basis, non-self-consistent SOC, and Monkhorst-Pack k-point sampling.FHI-aims
Settings
socnon-selfconsistent
basis setlight tier 1
k point density5 1/Å^-1
exchange correlation
Density-functional-based tight-binding (DFTB0) band-structure and DOS calculations for selected twisted bilayers, validated against DFT.QuantumATK
Settings
parameterizationWahiduzzaman et al.
gaussian broadening50 meV
k grid large supercells2x2x1
k grid small supercells5x5x1
Ballistic electron-transport calculations within the Landauer-Buttiker formalism using DFTB and NEGF.QuantumATK
Settings
formalismLandauer-Buttiker
device partsleft lead, scattering region, right lead
transport methodNEGF