Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules

Sergei Tretiak; Shaul Mukamel

doi:10.1021/cr0101252

Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules

Sergei Tretiak
, Shaul Mukamel

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

579 Scopus citations

Abstract

This review covers the basic ideas and recent developments in the CEO framework for computing the optical excitations of large conjugated systems and connecting them directly with the motions of electron-hole pairs in real space. Illustrative examples are given, including linear polyenes, donor/acceptor substituted oligomers, poly-phenylenevinylene (PPV) oligomers, chlorophylls, naphthalene and PPV dimers, phenylacetylene dendrimers, and photosynthetic light-harvesting antenna complexes.

Original language	English
Pages (from-to)	3171-3212
Number of pages	42
Journal	Chemical Reviews
Volume	102
Issue number	9
DOIs	https://doi.org/10.1021/cr0101252
State	Published - Sep 1 2002

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abstract = "This review covers the basic ideas and recent developments in the CEO framework for computing the optical excitations of large conjugated systems and connecting them directly with the motions of electron-hole pairs in real space. Illustrative examples are given, including linear polyenes, donor/acceptor substituted oligomers, poly-phenylenevinylene (PPV) oligomers, chlorophylls, naphthalene and PPV dimers, phenylacetylene dendrimers, and photosynthetic light-harvesting antenna complexes.",

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AB - This review covers the basic ideas and recent developments in the CEO framework for computing the optical excitations of large conjugated systems and connecting them directly with the motions of electron-hole pairs in real space. Illustrative examples are given, including linear polyenes, donor/acceptor substituted oligomers, poly-phenylenevinylene (PPV) oligomers, chlorophylls, naphthalene and PPV dimers, phenylacetylene dendrimers, and photosynthetic light-harvesting antenna complexes.

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Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules

Abstract

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