Resonant nonlinear polarizabilities in the time-dependent density functional theory

Sergei Tretiak; V. Chernyak

doi:10.1063/1.1614240

Resonant nonlinear polarizabilities in the time-dependent density functional theory

Sergei Tretiak
, V. Chernyak

Los Alamos National Laboratory

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

152 Scopus citations

Abstract

Resonant nonlinear polarizabilities in the time-dependent density functional theory (TDDFT) were studied. The equation of motion for the single-electron density matrix was mapped into the dynamics of coupled harmonic oscillators for calculating the response of the density matrix to an external field. The limitation of using the standard sum over states (SOS) expansion for calculating nonlinear optical polarizabilities in the adiabatic TDDFT method was also discussed.

Original language	English
Pages (from-to)	8809-8823
Number of pages	15
Journal	Journal of Chemical Physics
Volume	119
Issue number	17
DOIs	https://doi.org/10.1063/1.1614240
State	Published - Nov 1 2003

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title = "Resonant nonlinear polarizabilities in the time-dependent density functional theory",

abstract = "Resonant nonlinear polarizabilities in the time-dependent density functional theory (TDDFT) were studied. The equation of motion for the single-electron density matrix was mapped into the dynamics of coupled harmonic oscillators for calculating the response of the density matrix to an external field. The limitation of using the standard sum over states (SOS) expansion for calculating nonlinear optical polarizabilities in the adiabatic TDDFT method was also discussed.",

author = "Sergei Tretiak and V. Chernyak",

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AU - Chernyak, V.

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N2 - Resonant nonlinear polarizabilities in the time-dependent density functional theory (TDDFT) were studied. The equation of motion for the single-electron density matrix was mapped into the dynamics of coupled harmonic oscillators for calculating the response of the density matrix to an external field. The limitation of using the standard sum over states (SOS) expansion for calculating nonlinear optical polarizabilities in the adiabatic TDDFT method was also discussed.

AB - Resonant nonlinear polarizabilities in the time-dependent density functional theory (TDDFT) were studied. The equation of motion for the single-electron density matrix was mapped into the dynamics of coupled harmonic oscillators for calculating the response of the density matrix to an external field. The limitation of using the standard sum over states (SOS) expansion for calculating nonlinear optical polarizabilities in the adiabatic TDDFT method was also discussed.

UR - https://www.scopus.com/pages/publications/0344036147

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DO - 10.1063/1.1614240

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VL - 119

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EP - 8823

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 17

ER -

Resonant nonlinear polarizabilities in the time-dependent density functional theory

Abstract

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