Obtaining Robust Density Functional Tight Binding Parameters for Solids Across the Periodic Table

Updates - Update the PTBP parameter sets, where some of the Bandstructure parts were overwritten while writing Repulsive parts. - Update the codes - Add introduction - Add `complete_set_binaries` for `QNplusRep The Parameterization code for Density functional Tight-binding Theory (DFTB) What does it include? 1. ParameterSets The ParameterSets folder includes parameter sets `PRIOR`, `PTBP`, `QN+Rep` that built-in Article [PTBP][1], where the `elementary` contained the "Robust" optimized parameters on elementary with multiple fictional configurations, we, therefore, also generate pair-wise `complete_set` SKF file based on above parameters. (Except `QN+Rep`, which is somehow caused by the large exponent `p` inside the confinement potential) Even though these pair-wise parameter files were not optimized by compounds, they still show relatively reliable performance as shown in Article [PTBP][1] Part 3.2 the benchmarks on Binaries system (hydrides, nitrides, oxides, and fluorides). Besides, the code for processing the parameterization can also be found at [PTBP_lab][2], we are glad to share the skf files for free use and hope it can bring some conveniences for people who get in touch with the DFTB method. - PRIOR - [x] elementary.tgz - [x] complete_set.tgz- PTBP - [x] elementary.tgz - [x] complete_set.tgz- QNplusRep - [x] elementary.tgz - [-] complete_set_binaries.tgz includes skfs for binary benchmarks in Article[PTBP][1] for now 2. PTBP_lab The PTBP_lab folder includes the codes for this project, one can also found at [PTBP_lab][2] for continuely updates. 3. Acknowledgement The authors gratefully acknowledge Noam Bernstein for providing the initial geometries of the homoelemental crystals and Maxime Van den Bossche for support with the hotcent package. Furthermore, we respectfully thank the works from Thomas Heine's group that initially inspired our work, and the developers of DFTB+ who made our DFTB calculations conveniently possible. [1] https://doi.org/10.26434/chemrxiv-2024-d0cff[2] https://gitlab.com/mncui/ptbp_lab.git