Local Pseudopotentials¶
Some background¶
Orbital-Free Density Functional Theory (OF-DFT) is an electronic structure method based solely on the electron density. In Kohn-Sham DFT pseudopotentials typically include a nonlocal part, which requires the Kohn-Sham orbitals to be evaluated. Due to the absence of Kohn-Sham orbitals in OF-DFT, only local pseudopotentials can be employed.
Several local pseudopotentials have been developed and successfully applied to selected elements. A fairly exhaustive list:
Bulk-derived Local Pseudopotentials (BLPs)
High-quality Local Pseudopotentials (HQLPP)
Optimized Effective Local Pseudopotentials (OEPP)
The PRG recently derived a new set of local pseudopotentials for transition metal elements which is available below (PGBRV and PPSL as they are based on the GBRV and PSL ultrasoft pseudopotentials). The new pseudos can be constructed for any element by following this tutorial. The formalism behind this new class of pseudopotentials is described `here <>`_.