PhononDOS-Green-s-function

cite: J. Phys. Chem. Lett. 2022, 13, 18, 4015–4020

How to use the code:

Note: this branch is still under revision and development. Please check back later!

1. Please read Manual.pdf for the theoritical background and instructions of the code GreensFunction.py.

2. For the generation of input files, you could have a look of the folder DynMatrix-Gamma/. It containes several codes and examples files to show how the input files of GreensFunction.py are generated for the system in this paper (J. Phys. Chem. Lett. 2022, 13, 18, 4015–4020). It might not be suitable for a general case but is helpful as a refernce.

1> example-dyn_3Nx3N-bulk.dat and example-dyn_3Nx3N-connection.dat are from the folder "DynMatrix-Gamma/bulk"

2> example-dyn_3Rx3R-device.dat is from the folder "DynMatrix-Gamma/surface"