Magnetic fields and density functional theory

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A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using ... continued below

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Salsbury Jr., Freddie February 1, 1999.

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This thesis or dissertation is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this document can be viewed below.

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Description

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

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INIS; OSTI as DE00753893

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  • Other Information: TH: Thesis (Ph.D.); Submitted to Univ. of California, Berkeley, CA (US)

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  • Report No.: LBNL--45195
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 753893
  • Archival Resource Key: ark:/67531/metadc709007

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  • February 1, 1999

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 4, 2016, 5:58 p.m.

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Salsbury Jr., Freddie. Magnetic fields and density functional theory, thesis or dissertation, February 1, 1999; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc709007/: accessed August 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.