Phys. Rev. A 57, 1721 - 1728 (1998)Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods |
PRL Celebrates 50 Years
This Week's Milestone Letters are from 1984: |
Wenjian Liu1,2 * and Michael Dolg1
1Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, D-01187 Dresden, Germany
2State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People’s Republic of China
Received 26 September 1997
Relativistic ab initio pseudopotential and fully relativistic density-functional benchmark calculations have been carried out for the first to fourth ionization potentials as well as the df charge-transfer energies for the whole series of lanthanide atoms. It was found that the two approaches have essentially the same accuracy compared to the experimental values. In addition, it is shown that the present (nonrelativistic) density functionals work fairly well within an otherwise relativistic framework even for the rather compact 4f shells, correcting previous statements to the contrary.
©1998 The American Physical Society
URL: http://link.aps.org/abstract/PRA/v57/p1721
DOI: 10.1103/PhysRevA.57.1721
PACS: 31.15.Ew, 31.15.Ar
* Electronic address: lwj@mpipks-dresden.mpg.de
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