Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

This article describes the finite-field (FF) approach for calculating static (hyper)polarizabilities based on the divide-and-conquer (DC) method. The method is assessed by the Hartree-Fock (HF) and post-HF calculations of π-conjugated model systems: a terminal donor or acceptor substituent on polyene chains. The DC-FF approach enables the evaluation of molecular polarizabilities with highly accurate coupled-cluster theory. Numerical assessments demonstrate that the (hyper)polarizabilities calculated by the present DC-FF method agree with the conventional FF results to within a few percent by employing an appropriate buffer size.

Original languageEnglish
Pages (from-to)701-709
Number of pages9
JournalTheoretical Chemistry Accounts
Volume130
Issue number4-6
DOIs
Publication statusPublished - 2011 Dec 1

Keywords

  • Correlation theory
  • Divide-and-conquer
  • Finite-field method
  • Hyperpolarizability
  • Linear-scaling
  • Nonlinear optics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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