Discontinuity of the chemical potential in RDMFT for open-shell systems

Abstract

We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derived with special attention to the spin of the neutral and the charged systems. We discuss the effects of different functionals as well as the changes due to different basis sets. Also, we investigate the importance of varying the natural orbitals for the calculation of the fundamental gap

9 pages, 6 figures, submitted to Phys. Rev. A

References in corpus (7)

• Reduced Density Matrix Functional for Many-Electron Systems
• Empirical Functionals for Reduced Density Matrix Functional Theory
• Benchmark calculations for reduced density-matrix functional theory
• All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and $d$-band Position
• Performance of one-body reduced density matrix functionals for the homogeneous electron gas
• Open shells in reduced-density-matrix-functional theory
• Discontinuity of the chemical potential in reduced-density-matrix-functional theory

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• Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
• Reduced density-matrix functionals applied to the Hubbard dimer
• Ionization potentials and electron affinities from reduced density matrix functional theory
• Quasi-particle energy spectra in local reduced density matrix functional theory
• Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?