2026-09-19T12:14:05Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/451592022-01-13T07:54:21Zcom_1721.1_7582com_1721.1_7581col_1721.1_131022
Troy Van Voorhis.
Cheng, Chiao-Lun
Massachusetts Institute of Technology. Dept. of Chemistry.
Massachusetts Institute of Technology. Department of Chemistry
2009-04-29T14:47:51Z
2009-04-29T14:47:51Z
2008
2008
http://hdl.handle.net/1721.1/45159
317872320
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).
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.
by Chiao-Lun Cheng.
Ph.D.
134, [2] p.
eng
Massachusetts Institute of Technology
M.I.T. theses are protected by
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http://dspace.mit.edu/handle/1721.1/7582
Chemistry.
Charge transport, configuration interaction and Rydberg states under density functional theory
Thesis
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Publication
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