期刊
MOLECULAR PHYSICS
卷 105, 期 19-22, 页码 2799-2804出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701642267
关键词
divide-and-conqure method; Hartree-Fock exchange; linear-scaling method; delocalized system
Recently, we applied Yang's divide-and-conquer (DC) method to the Hartree-Fock (HF) and hybrid density functional theories and assessed its reliability in calculations of bond-alternating polyene chains. In this paper, we investigate the cut-off behaviour of the HF exchange interaction in the DC-HF method by comparing the results of bond-alternating polyene chains with those of more delocalized uniform polyene chains. The cut-off error of the uniform chain is much larger than that of the bond-alternating chain because of the delocalized electronic structure of the uniform polyene chain. We also estimate the exponential decay coefficient of the cut-off error in the DC scheme and compare it with that of the real-space one-particle density matrix, which can be represented by the band gap in the insulator limit. It can be concluded that the cut-off derived from the DC-HF method can be reduced to an arbitrary magnitude of error by adopting an appropriate buffer radius corresponding to the band gap.
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