For a regular kmc step, we can calculate the energy difference change by calculating forward and backward diffusion barriers. However, we have not yet applied this energy change for LSKMC, because LSKMC event will not follow a "first nearest neighbor" jump.
If the NN potential is accurate enough, the energy differences along any path the vacancy takes from the initial site to the final site will be the same. We can do DFS to search a path and use the energy changes along the way to get the energy change between two states.
For a regular kmc step, we can calculate the energy difference change by calculating forward and backward diffusion barriers. However, we have not yet applied this energy change for LSKMC, because LSKMC event will not follow a "first nearest neighbor" jump.
If the NN potential is accurate enough, the energy differences along any path the vacancy takes from the initial site to the final site will be the same. We can do DFS to search a path and use the energy changes along the way to get the energy change between two states.