Single-Reference Methods for Excited States in Molecules and Polymers

So Hirata, Peng Dong Fan, Toru Shiozaki, Yasuteru Shigeta

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Excited-state theories in the single-reference, linear-response framework and their derivatives are reviewed with emphasis on their mutual relationship and applications to extended, periodic insulators. We derive configuration-interaction singles and time-dependent Hartree–Fock and perturbation corrections thereto including the so-called GW method. We discuss the accuracy and applicability of these methods to large molecules, in particular, excitons in crystalline polymers. We assess the potential of time-dependent density-functional theory (TDDFT) as an inexpensive, correlated excited-state theory applicable to large systems and solids. We list and analyze the weaknesses of TDDFT in calculating excitation energies and related properties such as ionization energies and polarizabilities. We also explore the equation-of-motion coupled-cluster hierarchy and low-order perturbation corrections. The issue of correct size dependence for an excited-state theory is addressed, relying on diagrammatic techniques.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages15-64
Number of pages50
DOIs
StatePublished - 2008
Externally publishedYes

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume5
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Configuration-Interaction Singles
  • Equation-of-Motion Coupled-Cluster Theory
  • Excitons
  • Time-Dependent Density-Functional Theory

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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