Simulation of Devices with Molecular Potentials

Abstract

The objectives of this project were to (1) develop optimization methodology for generating the coordinate space trajectories of molecules that are undergoing conformational transformations as a result of light-induced excitations and subsequent relaxation processes and (2) develop the principal investigator's Wigner-Poisson code and extend that code to deal with longer devices and more complex barrier profiles. Over the course of the project we have produced a code for (1) using sparse interpolation and applied that code to several molecules. We have a new C++ code for (2) and have used that code for grid refinement, discretization, stability, and bifurcation studies.

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Document Details

Document Type
Technical Report
Publication Date
Dec 22, 2013
Accession Number
ADA602991

Entities

People

  • Carl Timothy Kelley

Organizations

  • North Carolina State University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Applied Mathematics
  • Computational Science
  • Differential Equations
  • Engineering
  • Equations
  • High Performance Computing
  • Mathematics
  • New York
  • Numerical Analysis
  • Poisson Equation
  • Potential Energy
  • Quantum Chemistry
  • Resonant Tunneling Diodes
  • Simulators
  • Students
  • Tunnel Diodes

Readers

  • Computational Fluid Dynamics (CFD)
  • Linear Algebra
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Space