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A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase. |
| 개인저자 | Pierre, Sadrach. |
| 단체저자명 | Cornell University. Chemistry and Chemical Biology. |
| 발행사항 | [S.l.]: Cornell University., 2018. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2018. |
| 형태사항 | 112 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-10B(E). Dissertation Abstract International |
| ISBN | 9780438027046 |
| 학위논문주기 | Thesis (Ph.D.)--Cornell University, 2018. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-10(E), Section: B.
Adviser: Nandini Ananth. |
| 요약 | The accurate description of the coupled nuclear and electronic motion in large complex systems is necessary to inform the design of renewable energy devices. Treating many-body systems with exact quantum dynamics is typically intractable due to |
| 요약 | The approximate quantum dynamic method of interest is based on the path integral representation of the quantum Boltzmann distribution. The quantum Boltzmann distribution describes the classical distribution of a "ring polymer" in an extended pha |
| 요약 | We derive a more numerically stable quantum Boltzmann distribution in the MV-RPMD framework by invoking the symmetric Trotter approximation. We construct a four-state electron-proton system from a model PCET system bath model comprised of a prot |
| 요약 | It is known that RPMD is an approximation to the "ImF" version of semiclassical instanton theory when used to calculate reaction rates in the deep tunneling regime. This speaks to RPMD's accuracy in approximating reaction rates within this regim |
| 일반주제명 | Computational chemistry. Computational physics. Theoretical physics. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
