Method Development
This project will build the group's in-house code to run quantum chemistry calculations.
Branches
git branch --listhartree-fock
Implementing Hartree-Fock (HF), the foundational self-consistent field method that everything else builds on.
status: inactivedft
Extending the code to ground-state Kohn-Sham density functional theory (DFT).
status: inactivetddft
Implementing time-dependent DFT (TDDFT) to access excited-state properties
status: inactiveedft
Ensemble density functional theory (eDFT), an emerging approach for excited state calculations
status: inactiveedft-relativistic-corrections
The focus is the inclusion of relativistic corrections to edft via ZORA hamiltonian
status: inactive