상세정보
Export to Refworks부가기능
Semiclassical Approaches to Complex Chemical Simulation in Real Time
상세 프로파일
| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Semiclassical Approaches to Complex Chemical Simulation in Real Time. |
| 개인저자 | Church, Matthew Steven. |
| 단체저자명 | Cornell University. Chemistry and Chemical Biology. |
| 발행사항 | [S.l.]: Cornell University., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 168 p. |
| 기본자료 저록 | Dissertations Abstracts International 80-12B. Dissertation Abstract International |
| ISBN | 9781392257760 |
| 학위논문주기 | Thesis (Ph.D.)--Cornell University, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 80-12, Section: B.
Publisher info.: Dissertation/Thesis. Advisor: Ananth, Nandini. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | Semiclassical (SC) theory offers a pedagogically rich connection between quantum and classical perspectives of nature, and, furthermore, is a promising approach to incorporating quantum effects into molecular dynamics simulations. However, a variety of numerical challenges associated with SC methods, such as the cumbersome search for special trajectories, or the integration of highly oscillatory functions (i.e. the SC "sign problem"), generally renders SC theory impractical for all but very simple, low-dimensional systems. In this dissertation we derive a variety of mixed quantum-classical (MQC) representations of the real-time correlation function within the SC initial value representation (SC-IVR) using the modified Filinov filtration (MFF) technique. The most promising of these methods are subsequently tested on a number of low- and high-dimensional systems. Each of these methods have three significant advantages. (1) They offer a significant improvement upon the SC-IVR "sign problem." (2) They offer mode-specific quantization in a dynamically consistent framework. And (3) they are significantly easier to implement than other leading SC-IVR methodologies. The extension of these methods to nonadiabatic systems is made as well. We conclude that, in future studies of a variety of non-equilibrium molecular systems, particularly those that exhibit strong nuclear quantum effects such as interference, the novel SC-IVR methods presented here should prove to be very powerful. |
| 일반주제명 | Computational chemistry. Physical chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
