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Magnetic fields and density functional theory [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 1999.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
vp : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:lbnl--45195
lbnl--45195
Subject(s)
Other Subject(s)
Dissertation Note
Thesis (Ph.D.); Submitted to Univ. of California, Berkeley, CA (US); PBD: 1 Feb 1999
Note
Published through SciTech Connect.
02/01/1999.
"lbnl--45195"
Salsbury Jr., Freddie.
Funding Information
AC03-76SF00098
508601
View MARC record | catkey: 13805918