Siam Quantum 1.2.15 is the version that was used to generate data for our 2 publications on the exchange and correlation functionals.
- T. Chachiyo and H. Chachiyo “Understanding electron correlation energy through density functional theory” Computational and Theoretical Chemistry 1172 (2020) 112669. https://doi.org/10.1016/j.comptc.2019.112669
- T. Chachiyo and H. Chachiyo “Simple and accurate exchange energy for density function theory” Molecules 25 (2020) 3485. https://doi.org/10.3390/molecules25153485
These functionals are the GGA level of theory. We have deposited the source code here as a starting point to investigave a more accurate version, namely the meta-GGA type of theory. If sucessful, we will be able to compute very accurately band gap for semi-conductors or inter-molecular interaction for molecules.