Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1829049
Keywords
-
Ask authors/readers for more resources
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. (C) 2005 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available