Multiscale modeling and computation of optically manipulated nano devices

Gang Bao, Di Liu, Songting Luo

    Research output: Contribution to journalArticle

    Abstract

    We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, and use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.

    Original languageEnglish (US)
    Pages (from-to)558-572
    Number of pages15
    JournalJournal of Computational Physics
    Volume316
    DOIs
    StatePublished - Jul 1 2016

    Profile

    electromagnetic fields
    Electromagnetic fields
    electronics
    excitation
    Current density
    Maxwell equation
    isomerization
    resonant frequencies
    charged particles
    eigenvalues
    current density
    molecular dynamics
    density functional theory
    nuclei
    electrons
    interactions
    Azobenzene
    Maxwell equations
    Charged particles
    Isomerization

    Keywords

    • Ehrenfest dynamics
    • Eigenvalue problem
    • Maxwell equations
    • Multiscale modeling and computation
    • Nanostructures
    • Optical responses
    • Resonant condition
    • Time-dependent current density functional theory

    ASJC Scopus subject areas

    • Computer Science Applications
    • Physics and Astronomy (miscellaneous)

    Cite this

    Multiscale modeling and computation of optically manipulated nano devices. / Bao, Gang; Liu, Di; Luo, Songting.

    In: Journal of Computational Physics, Vol. 316, 01.07.2016, p. 558-572.

    Research output: Contribution to journalArticle

    Bao, Gang; Liu, Di; Luo, Songting / Multiscale modeling and computation of optically manipulated nano devices.

    In: Journal of Computational Physics, Vol. 316, 01.07.2016, p. 558-572.

    Research output: Contribution to journalArticle

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