Overview

displ/build/build.py constructs input for Quantum Espresso and Wannier90 for DFT calculations and associated tight-binding model extraction for a TMD multilayer in the presence of a transverse electric field. See --help for options.

global_config.json field work_base specifies the directory under which QE/W90 inputs will be created or are assumed to be present. The --subdir option specifies a directory under this associated with a particular calculation.

displ/plot/bands.py plots band structure and associated eigenvector weights.

displ/kdotp/ contains programs for extracting k dot p models from the tight-binding models and associated calculations.

• effective_valence_K.py and effective_valence_Gamma.py generate the k dot p models for K and Gamma points.
• effective_dielectric.py calculates the effective dielectric constant.
• efield.py, dft_efield.py, and kdotp_efield.py calculate the response of the system to transverse electric field in the presence of holes.

Dependencies and installation: Lonestar5

Install python3:

cd ~
wget https://www.python.org/ftp/python/3.5.1/Python-3.5.1.tar.xz
unxz Python-3.5.1.tar.xz
tar -xvf Python-3.5.1.tar
cd Python-3.5.1
./configure --prefix=$HOME/python3.5
make
make install

Add to ~/.bashrc:

export PATH=$HOME/python3.5/bin:$PATH
export PYTHONPATH=$HOME/python3.5/lib/python3.5/site-packages:$PYTHONPATH
export CPATH=$HOME/local:$CPATH
export LIBRARY_PATH=$HOME/local:$LIBRARY_PATH

Quit ssh session and come back to have these settings take effect.

Install displ:

python3 setup.py develop

Dependencies and installation: local

Uses ASE and the 2D materials repository.

Install displ:

python3 setup.py develop --user