Multiscale modeling and computation of optically manipulated nano devices
- Department of Mathematics, Zhejiang University, Hangzhou 310027 (China)
- Department of Mathematics, Michigan State University, East Lansing, MI 48824 (United States)
- Department of Mathematics, Iowa State University, Ames, IA 50011 (United States)
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.
- OSTI ID:
- 22572329
- Journal Information:
- Journal of Computational Physics, Vol. 316; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
CHARGE DENSITY
CHARGED PARTICLES
CURRENT DENSITY
DENSITY FUNCTIONAL METHOD
EIGENVALUES
EQUIPMENT
EXCITATION
MANY-BODY PROBLEM
MAXWELL EQUATIONS
MOLECULAR DYNAMICS METHOD
NANOSTRUCTURES
QUANTUM MECHANICS
SCHROEDINGER EQUATION
SIMULATION
TIME DEPENDENCE