Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Details Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

1998-07-31

arxiv.org/abs/cond-mat/9807418v1

Physics

Condensed Matter

Materials Science

44 pages, 5 Postscript figures, epsfig, elsart, psfrag, submitted to Comput. Phys. Commun. Other related publications can be f

Scientific paper

10.1016/S0010-4655(98)00201-X

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.

Affiliated with

Also associated with

No associations

Rating

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-289049