Locality and nonlocality of electronic structures of molecular systems: Toward QM/MM and QM/QM approaches

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type 01 Jan 2012Publisher:AIPJournal:AIP Conference Proceedings (issn: 0094-243X,

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Authors: Shusuke Yamanaka; Yasushige Yonezawa; Kazuto Nakata; Satomichi Nishihara; Mitsutaka Okumura; Toshikazu Takada; Kizashi Yamaguchi; +1 Authors

doi: 10.1063/1.4771844

Locality and nonlocality of electronic structures of molecular systems: Toward QM/MM and QM/QM approaches

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Abstract

We present a simple guideline to inspect the large molecular systems towards QM/MM theory and various types of divide-and-conquer electronic structure theories, in which we utilize on the linear-response function. We present the basic ideas of our approach, simple introduction of the computational method, and some numerical results.

Related Organizations

Toyota Physical and Chemical Research Institute
Japan
Osaka University
Japan

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