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2020 IPS Conference
Study Materials
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2020 IPS Conference
Study Materials
Corporate Members
The possibility to describe selected excited states of atoms with time-independent ground state density-functional theory (DFT) is examined. Using ground-state DFT calculations, while restricting the spin S of the system, we obtain excitations which occur via a spin-flip process. This procedure is analogous to that used to obtain ionization energies by restricting the number of electrons, N. Excitation energies associated with spin-flips are calculated for light atoms within both the local spin-dependent (LSDA) and a gradient-generalized (GGA) approximation. Comparison to experimental spectroscopic results reveals a good correspondence. Therefore, it is reasonable to expect that spin-related excitations in more complex systems (e.g. molecules and clusters) can be described via ground-state DFT.