TY - JOUR
T1 - Discontinuity of the chemical potential in reduced-density-matrix- functional theory for open-shell systems
AU - Helbig, N.
AU - Lathiotakis, N. N.
AU - Gross, E. K.U.
PY - 2009/2/2
Y1 - 2009/2/2
N2 - 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 spins 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.
AB - 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 spins 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.
UR - http://www.scopus.com/inward/record.url?scp=61549128635&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.79.022504
DO - 10.1103/PhysRevA.79.022504
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AN - SCOPUS:61549128635
SN - 1050-2947
VL - 79
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 2
M1 - 022504
ER -