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

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

2008-03-18

arxiv.org/abs/0803.2585v1

Phys. Rev. A 79, 022504 (2009)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevA.79.022504

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

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