Pseudopotentials are generated by solving the Schrödinger equation for an isolated atom and then modifying the resulting potential to smooth out the core-electron interactions. This process involves several steps:
Choosing a reference electronic configuration for the atom. Solving the all-electron Schrödinger equation to obtain the wavefunctions and potentials. Smoothing the core potential while ensuring the valence electron behavior remains accurate. Testing the pseudopotential against known properties to validate its accuracy.
