Charge transport, configuration interaction and Rydberg states under density functional theory
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2008.
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Thesis |
| Language: | eng |
| Published: |
Massachusetts Institute of Technology
2009
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/1721.1/45159 |
| _version_ | 1826193949904076800 |
|---|---|
| author | Cheng, Chiao-Lun |
| author2 | Troy Van Voorhis. |
| author_facet | Troy Van Voorhis. Cheng, Chiao-Lun |
| author_sort | Cheng, Chiao-Lun |
| collection | MIT |
| description | Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2008. |
| first_indexed | 2024-09-23T09:47:50Z |
| format | Thesis |
| id | mit-1721.1/45159 |
| institution | Massachusetts Institute of Technology |
| language | eng |
| last_indexed | 2024-09-23T09:47:50Z |
| publishDate | 2009 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/451592019-04-11T08:15:16Z Charge transport, configuration interaction and Rydberg states under density functional theory Cheng, Chiao-Lun Troy Van Voorhis. Massachusetts Institute of Technology. Dept. of Chemistry. Massachusetts Institute of Technology. Dept. of Chemistry. Chemistry. 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. 2009-04-29T14:47:51Z 2009-04-29T14:47:51Z 2008 2008 Thesis http://hdl.handle.net/1721.1/45159 317872320 eng M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission. http://dspace.mit.edu/handle/1721.1/7582 134, [2] p. application/pdf Massachusetts Institute of Technology |
| spellingShingle | Chemistry. Cheng, Chiao-Lun Charge transport, configuration interaction and Rydberg states under density functional theory |
| title | Charge transport, configuration interaction and Rydberg states under density functional theory |
| title_full | Charge transport, configuration interaction and Rydberg states under density functional theory |
| title_fullStr | Charge transport, configuration interaction and Rydberg states under density functional theory |
| title_full_unstemmed | Charge transport, configuration interaction and Rydberg states under density functional theory |
| title_short | Charge transport, configuration interaction and Rydberg states under density functional theory |
| title_sort | charge transport configuration interaction and rydberg states under density functional theory |
| topic | Chemistry. |
| url | http://hdl.handle.net/1721.1/45159 |
| work_keys_str_mv | AT chengchiaolun chargetransportconfigurationinteractionandrydbergstatesunderdensityfunctionaltheory |