Abstract
Circulant orbitals varphi(n) for a closed-shell system are the orbitals obtained when the N canonical orthonormal Hartree-Fock orbitals lambda([unk]) are subjected to a unitary transformation which is the discrete Fourier transformation: varphi(n) = 1/ radicalN Sigma([unk])lambda([unk])omega((n-1)([unk]-1)), where omega = exp(2pii/N). Electron densities associated with the orbitals varphi(n) are each close to the average total electron density. The Fock matrix, diagonal for canonical orbitals, for circulant orbitals is a Hermitian circulant matrix, epsilon(m, m+q) = 1/N Sigma([unk])epsilon([unk])omega(q([unk]-1)), where the epsilon([unk]) are the canonical orbital energies. The states ;Fvarphi(n) are uniformly distributed on the surface of a sphere in Hilbert space.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
