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Title: Magnetic fields and density functional theory

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.
Authors:
 [1]
  1. Univ. of California, Berkeley, CA (United States)
Publication Date:
OSTI Identifier:
753893
Report Number(s):
LBNL--45195
R&D Project: 508601; TRN: US0003245
DOE Contract Number:
AC03-76SF00098
Resource Type:
Thesis/Dissertation
Resource Relation:
Other Information: TH: Thesis (Ph.D.); Submitted to Univ. of California, Berkeley, CA (US); PBD: 1 Feb 1999
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; MAGNETIC SUSCEPTIBILITY; MAGNETIC FIELDS; MATHEMATICAL MODELS; FUNCTIONALS; ELECTRON DENSITY; J-J COUPLING; XENON; MOLECULES