Mapping Analysis Based on Broken-Symmetry States

3 Mapping Analysis Based on Broken-Symmetry States 

With DFT calculations, the energy-mapping between the energy spectra of Heiec and Hspin is carried out by using high-spin and broken-symmetry states ( HS) and BS), respectively) [1,34-37]. For example, let us reconsider the spin dimer shown in 24.10, for which the pure-spin HS) and 6S) states are given by 

Here the HS) state is an eigenstate of the spin Hamiltonian Hspin in equation 24.14, but the BS) state is not. In terms of this Hamiltonian, the energies of the 

In terms of DFT, the electronic structures of the HS) and 6S) states are readily calculated to determine their energies, dft(HS) and qft(HS), respectively, and hence obtain the energy difference 

A-Edft — dft(-B5) — Ey)yy HS) Consequently, by mapping AEspjr, onto A dft. we obtain 

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