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The electronic and optical properties of extended functionalized carbyne chains, polyynes and cumulenes, are investigated with the localized Hartree-Fock method, with conventional Kohn-Sham methods, and with the Hartree-Fock method. It is found that even for very long polyynes the carbon-carbon bond lengths within a polyyne alternate while for long cumulenes no carbon-carbon bond length alternation...
Kohn-Sham calculations of small anions with the localized Hartree-Fock (LHF) method, a recently developed effective exact exchange Kohn-Sham (KS) method, are presented. In contrast to conventional KS methods employing density-functionals from the local density or from generalized gradient approximations, the LHF approach yields bound anions, and thus, is found to be suitable for the treatment of anions...
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