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Erschienen in:
2011 | OriginalPaper | Buchkapitel
9. Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials
verfasst von : Feng Long Gu, Bernard Kirtman, Yuriko Aoki
Erschienen in: Linear-Scaling Techniques in Computational Chemistry and Physics
Verlag: Springer Netherlands
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Abstract
We present the linear scaling elongation method for Hartree-Fock and Kohn-Sham electronic structure calculations of either periodic or aperiodic quasi-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timing of the method is demonstrated for several systems of interest such as polyglycine and BN nanotubes. Future developments of both a technical and methodological nature are noted including the extension to higher dimensionality as well as higher level wave function treatments.