Magnetic fields and density functional theory
Abstract
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:
-
- Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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
- 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
Citation Formats
Salsbury Jr., Freddie. Magnetic fields and density functional theory. United States: N. p., 1999.
Web. doi:10.2172/753893.
Salsbury Jr., Freddie. Magnetic fields and density functional theory. United States. https://doi.org/10.2172/753893
Salsbury Jr., Freddie. 1999.
"Magnetic fields and density functional theory". United States. https://doi.org/10.2172/753893. https://www.osti.gov/servlets/purl/753893.
@article{osti_753893,
title = {Magnetic fields and density functional theory},
author = {Salsbury Jr., Freddie},
abstractNote = {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.},
doi = {10.2172/753893},
url = {https://www.osti.gov/biblio/753893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Feb 01 00:00:00 EST 1999},
month = {Mon Feb 01 00:00:00 EST 1999}
}