抄録
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.
本文言語 | English |
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ページ(範囲) | 2799-2804 |
ページ数 | 6 |
ジャーナル | Molecular Physics |
巻 | 105 |
号 | 19-22 |
DOI | |
出版ステータス | Published - 2007 10 21 |
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry