Dynamic polarizability calculation with fragment molecular orbital scheme

Yuji Mochizuki, Takeshi Ishikawa, Kiyoshi Tanaka, Hiroaki Tokiwa, Tatsuya Nakano, Shigenori Tanaka

doi:10.1016/j.cplett.2005.11.014

Dynamic polarizability calculation with fragment molecular orbital scheme

DOI Web Site Web Site 被引用文献14件

書誌事項

公開日: 2006-02

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https://www.elsevier.com/tdm/userlicense/1.0/
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https://doi.org/10.15223/policy-017
https://doi.org/10.15223/policy-037
https://doi.org/10.15223/policy-012
https://doi.org/10.15223/policy-029
https://doi.org/10.15223/policy-004

DOI

10.1016/j.cplett.2005.11.014

公開者: Elsevier BV

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説明

Abstract We have developed a linear response module to evaluate the dynamic polarizability, by accepting the fragment molecular orbital (FMO) scheme proposed by Kitaura. The module is parallelized in an integral-driven fashion with atomic-orbital indices in a local version of abinit-mp program. The error caused by fragmentation was checked through test calculations on the water pentamer and the glycine pentamer. The error is shown to be small even under nonzero frequency, indicating the potential applicability of the FMO-based polarizability evaluation for large molecules.