4.7 Article

Universal correction for the Becke-Johnson exchange potential

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 4, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.3300063

关键词

density functional theory; electronic structure; exchange interactions (electron)

资金

  1. Academy of Finland
  2. Deutsche Forschungsgemeinschaft
  3. EU's Sixth Framework Programme through the ETSF e-I3
  4. European Community through a Marie Curie IIF [MIF1-CT-2006-040222]
  5. DOE [DE-FG02-05ER46203]

向作者/读者索取更多资源

The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.

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