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Atomic Reference Data
for Electronic Structure Calculations
Svetlana Kotochigova, Zachary H. Levine,
Eric L. Shirley*,
Mark D. Stiles,
and Charles W. Clark
Electron and Optical Physics Division
and
*Optical Technology Division
Physics Laboratory, National Institute of Standards and Technology
 |
Contains total energies and orbital eigenvalues for the atoms hydrogen
through uranium, as computed in several standard variants of density-functional
theory.
- Access data through
HTML table format
or ASCII text format.
- Retrieve original data files.
- Results for all elements in pictorial form.
Additional information is available in "Local-density-functional
calculations of the energy of atoms," S. Kotochigova,
Z.H. Levine, E.L. Shirley, M.D. Stiles, and C.W. Clark,
Phys. Rev. A 55, 191-199 (1997);
and
"Erratum: Local-density-functional calculations of the energy of
atoms [Phys. Rev. A 55, 191 (1997)]," S. Kotochigova,
Z.H. Levine, E.L. Shirley, M.D. Stiles, and C.W. Clark,
Phys. Rev. A 56, 5191-5192 (1997). |
Abstract:
We have generated data for atomic electronic structure
calculations, to provide a standard reference for results of specified
accuracy under commonly used approximations. Results are presented here for
total energies and orbital energy eigenvalues for all atoms from H to U, at
microHartree accuracy in the total energy, as computed in the local-density
approximation (LDA) the local-spin-density approximation (LSD); the
relativistic local-density approximation (RLDA); and scalar-relativistic
local-density approximation (ScRLDA).
Related links
| GAMS |
Guide to Available Mathematical Software |
| PADE |
NIST Parallel Applications Development Environment |
NIST Standard Reference Database 141
Inquiries or comments:
charles.clark@nist.gov
Online: August 1997 - Last update: March 2005
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