| LDR | | 02505nam u200457 4500 |
| 001 | | 000000421578 |
| 005 | | 20190215165428 |
| 008 | | 181129s2018 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438027046 |
| 035 | |
▼a (MiAaPQ)AAI10816624 |
| 035 | |
▼a (MiAaPQ)cornellgrad:10841 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 542 |
| 100 | 1 |
▼a Pierre, Sadrach. |
| 245 | 12 |
▼a A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase. |
| 260 | |
▼a [S.l.]:
▼b Cornell University.,
▼c 2018. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2018. |
| 300 | |
▼a 112 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-10(E), Section: B. |
| 500 | |
▼a Adviser: Nandini Ananth. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Cornell University, 2018. |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 590 | |
▼a School code: 0058. |
| 650 | 4 |
▼a Computational chemistry. |
| 650 | 4 |
▼a Computational physics. |
| 650 | 4 |
▼a Theoretical physics. |
| 690 | |
▼a 0219 |
| 690 | |
▼a 0216 |
| 690 | |
▼a 0753 |
| 710 | 20 |
▼a Cornell University.
▼b Chemistry and Chemical Biology. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 79-10B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0058 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T14998271
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a ***1012033 |