search

mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
243 stars 51 forks source link

question about step4_overlap #48

Closed wangchengDon closed 1 year ago

wangchengDon commented 1 year ago

Dear developer, may I ask why it is necessary to calculate the overlay before using the model? If I could directly obtain the Hamiltonian of real space through the model, wouldn't it be possible to obtain any band through diagonalization? Can overlay help improve efficiency or have some other effects?

mzjb commented 1 year ago

If you're confused about what overlap means, I suggest you familiarize yourself with the concepts related to DFT calculations in non-orthogonal basis sets. You can also refer to the method section titled 'Physical properties derived from the DFT Hamiltonian' in the DeepH article.