Magnetic fields and density functional theory
- Univ. of California, Berkeley, CA (United States)
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 753893
- Report Number(s):
- LBNL-45195; R&D Project: 508601; TRN: US0003245
- Resource Relation:
- Other Information: TH: Thesis (Ph.D.); Submitted to Univ. of California, Berkeley, CA (US); PBD: 1 Feb 1999
- Country of Publication:
- United States
- Language:
- English
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