Circulant orbitals for atoms and molecules |
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| Authors: | Parr R G Chen M B |
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| Affiliation: | Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514. |
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| Abstract: | Circulant orbitals ϕn for a closed-shell system are the orbitals obtained when the N canonical orthonormal Hartree-Fock orbitals λ[unk] are subjected to a unitary transformation which is the discrete Fourier transformation: ϕn = 1/√N Σ[unk]λ[unk]ω(n-1)([unk]-1), where ω = exp(2πi/N). Electron densities associated with the orbitals ϕn are each close to the average total electron density. The Fock matrix, diagonal for canonical orbitals, for circulant orbitals is a Hermitian circulant matrix, εm, m+q = 1/N Σ[unk]ε[unk]ωq([unk]-1), where the ε[unk] are the canonical orbital energies. The states ^Fϕn are uniformly distributed on the surface of a sphere in Hilbert space. |
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