Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior.
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular, we investigate the asymptotic behavior as r-->infinity and find that such pseudopotentials are nonlocal over all space, apart from a few special cases such as H and He. Such extreme nonlocality leads to a lack of transferability and, within periodic boundary conditions, an undefined total energy. The extreme nonlocality must therefore be removed, and we argue that the best way to accomplish this is a minor relaxation of the norm-conservation condition. This is implemented, and pseudopotentials for the atoms H-Ar are constructed and tested.
Trail
J R
JR
TCM Group, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom. jrt32@cam.ac.uk
Needs
R J
RJ