Testing excited-state energy density functional and potential with the ionization potential theorem

Abstract

The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative cannot be obtained easily, the corresponding potential is given by analogy to its ground-state counterpart. Further to calculate the highest occupied orbital energy ${\epsilon }_{max}$ accurately, the potential is corrected for its asymptotic behavior by employing the van Leeuwen and Baerends correction to it. ${\epsilon }_{max}$ so obtained is then compared with the $\Delta$SCF ionization energy calculated using the MLSD functional. It is shown that the two match quite accurately.

References in corpus (5)

• Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method
• Exploring Foundations of Time-Independent Density Functional Theory for Excited-States
• Density-to-potential map in time-independent excited-state density-functional theory
• Local-density approximation for exchange energy functional in excited-state density functional theory
• Response function analysis of excited-state kinetic energy functional constructed by splitting k-space

Cited by in corpus (6)

• Variational density functional calculations of excited states via direct optimization
• Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
• Half-metallic compositional ranges for selected Heusler alloys
• Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
• Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
• Excited States of the Uniform Electron Gas