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1. Numerical Methods In Chemistry

   Linked via "Basis Set Expansion"

   The central challenge in ab initio chemistry is solving the time-independent electronic Schrödinger equation , $\hat{H}{\text{elec}}\Psie = Ee\Psie$. Since $\hat{H}_{\text{elec}}$ is an operator involving many-body interactions, iterative numerical approaches are mandatory.
   Hartree-Fock (HF) and Basis Set Expansion
   The fundamental starting point for many electronic structure methods is the Hartree-Fock approximation , which treats electron-ele…