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The Resource Calculation of optical absorption spectra using a supervised neural network, by Conrad W. Rosenbrock

Calculation of optical absorption spectra using a supervised neural network, by Conrad W. Rosenbrock

Label
Calculation of optical absorption spectra using a supervised neural network
Title
Calculation of optical absorption spectra using a supervised neural network
Statement of responsibility
by Conrad W. Rosenbrock
Creator
Author
Subject
Language
eng
Summary
Artificial neural networks have been effective in reducing computation time while achieving remarkable accuracy for a variety of difficult physics and materials science problems. Neural networks are trained iteratively by adjusting the size and shape of sums of non-linear functions by varying the function parameters to fit results for complex non-linear systems. For smaller structures, ab initio simulation methods can be used to determine absorption spectra under field perturbations. However, these methods are impractical for larger structures. Designing and training an artificial neural network with simulated data from density functional theory may allow time-dependent perturbation effects to be calculated more efficiently. I investigate the design considerations of neural network implementations for calculating perturbation-coupled electron oscillations in small molecules. The neural network structure presented in this thesis is eventually shown to be flawed because it mishandled the complex-valued inputs and outputs that it was trained on. As a result, important complex behavior, required for an accurate approximation of the time-evolution for the system, was ignored. Despite this, valid theory and design considerations are discussed in connection with a new complex-valued network structure that may be adequate to solve the problem
Cataloging source
UPB
Dissertation note
"A University scholar project"--Brigham Young University, 2013.
Illustrations
illustrations
Index
no index present
Literary form
non fiction
Nature of contents
  • bibliography
  • theses
Label
Calculation of optical absorption spectra using a supervised neural network, by Conrad W. Rosenbrock
Instantiates
Production
Bibliography note
Includes bibliographical references (pages 55-58)
Carrier category
volume
Carrier MARC source
rdacarrier
Content category
text
Content type MARC source
rdacontent
Dimensions
29 cm
Extent
x, 85 pages
Media category
unmediated
Media MARC source
rdamedia
Other physical details
illustrations
System control number
UtOrBLW
Label
Calculation of optical absorption spectra using a supervised neural network, by Conrad W. Rosenbrock
Production
Bibliography note
Includes bibliographical references (pages 55-58)
Carrier category
volume
Carrier MARC source
rdacarrier
Content category
text
Content type MARC source
rdacontent
Dimensions
29 cm
Extent
x, 85 pages
Media category
unmediated
Media MARC source
rdamedia
Other physical details
illustrations
System control number
UtOrBLW

Library Locations

    • Harold B. Lee Library Brigham Young University, Provo, UT, 84602, US
      40.249156 -111.649242
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