Linear and nonlinear optical response of polyenes: A density matrix renormalization group study

Z. Shuai; J. L. Brédas; A. Saxena; A. R. Bishop

doi:10.1063/1.476827

Linear and nonlinear optical response of polyenes: A density matrix renormalization group study

Z. Shuai^*, J. L. Brédas, A. Saxena, A. R. Bishop

^*Corresponding author for this work

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

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Abstract

Using a symmetry adapted density matrix renormalization group (DMRG) formulation, we have calculated various optical spectra, including linear absorption, electroabsorption, third-harmonic generation, and two-photon absorption, for a series of linear polyene molecules (up to 40 carbon sites) modeled by an extended Hubbard-Peierls Hamiltonian within the intermediate correlation regime. The theoretical two-photon absorption spectrum for trans-octatetraene is in good agreement with experiment. By comparing the experimental linear absorption spectra and theoretical higher A_g state energies, it is suggested that the so-called cis-band actually corresponds to the threshold of the mA_g band.

Original language	English (US)
Pages (from-to)	2549-2555
Number of pages	7
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	109
Issue number	6
DOIs	https://doi.org/10.1063/1.476827
State	Published - 1998
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Linear and nonlinear optical response of polyenes: A density matrix renormalization group study",

abstract = "Using a symmetry adapted density matrix renormalization group (DMRG) formulation, we have calculated various optical spectra, including linear absorption, electroabsorption, third-harmonic generation, and two-photon absorption, for a series of linear polyene molecules (up to 40 carbon sites) modeled by an extended Hubbard-Peierls Hamiltonian within the intermediate correlation regime. The theoretical two-photon absorption spectrum for trans-octatetraene is in good agreement with experiment. By comparing the experimental linear absorption spectra and theoretical higher Ag state energies, it is suggested that the so-called cis-band actually corresponds to the threshold of the mAg band.",

author = "Z. Shuai and Br{\'e}das, {J. L.} and A. Saxena and Bishop, {A. R.}",

year = "1998",

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T1 - Linear and nonlinear optical response of polyenes

T2 - A density matrix renormalization group study

AU - Shuai, Z.

AU - Brédas, J. L.

AU - Saxena, A.

AU - Bishop, A. R.

PY - 1998

Y1 - 1998

N2 - Using a symmetry adapted density matrix renormalization group (DMRG) formulation, we have calculated various optical spectra, including linear absorption, electroabsorption, third-harmonic generation, and two-photon absorption, for a series of linear polyene molecules (up to 40 carbon sites) modeled by an extended Hubbard-Peierls Hamiltonian within the intermediate correlation regime. The theoretical two-photon absorption spectrum for trans-octatetraene is in good agreement with experiment. By comparing the experimental linear absorption spectra and theoretical higher Ag state energies, it is suggested that the so-called cis-band actually corresponds to the threshold of the mAg band.

AB - Using a symmetry adapted density matrix renormalization group (DMRG) formulation, we have calculated various optical spectra, including linear absorption, electroabsorption, third-harmonic generation, and two-photon absorption, for a series of linear polyene molecules (up to 40 carbon sites) modeled by an extended Hubbard-Peierls Hamiltonian within the intermediate correlation regime. The theoretical two-photon absorption spectrum for trans-octatetraene is in good agreement with experiment. By comparing the experimental linear absorption spectra and theoretical higher Ag state energies, it is suggested that the so-called cis-band actually corresponds to the threshold of the mAg band.

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JF - JOURNAL OF CHEMICAL PHYSICS

IS - 6

ER -

Linear and nonlinear optical response of polyenes: A density matrix renormalization group study

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