Charge transport, configuration interaction and Rydberg states under density functional theory
Name
317872320-MIT.pdf
Description
Full printable version
Size
1.16 MB
Format
Adobe PDF
Checksum (MD5)
8fcc9516a444c4a9d69210111e3cc841
Author(s)
Cheng, Chiao-Lun
Advisor(s)
Troy Van Voorhis.
Date Issued
2008
Publisher
Massachusetts Institute of Technology
Abstract
Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited states and to characterize diabatic electronic configurations and couplings. We simulate electron transport in a molecular wire using real-time time-dependent density functional theory in order to study the conduction of the wire. We also use constrained density functional theory to obtain diabatic states and diabatic couplings, and use these excited-state properties in a configuration-interaction method that treats both dynamic and static correlation. Lastly, we use eDFT, an excited-state self-consistent-field method, to determine the energies of excited Rydberg atomic states.
Description
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2008.
This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Vita.
Includes bibliographical references (p. 119-133).
Subjects
Chemistry.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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