| LDR | | 00000nam u2200205 4500 |
| 001 | | 000000432779 |
| 005 | | 20200224135522 |
| 008 | | 200131s2019 ||||||||||||||||| ||eng d |
| 020 | |
▼a 9781088316771 |
| 035 | |
▼a (MiAaPQ)AAI13810041 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 530 |
| 100 | 1 |
▼a Jung, Kenneth Albert. |
| 245 | 10 |
▼a Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime. |
| 260 | |
▼a [S.l.]:
▼b Yale University.,
▼c 2019. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2019. |
| 300 | |
▼a 132 p. |
| 500 | |
▼a Source: Dissertations Abstracts International, Volume: 81-03, Section: B. |
| 500 | |
▼a Advisor: Batista, Victor S. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Yale University, 2019. |
| 506 | |
▼a This item must not be sold to any third party vendors. |
| 520 | |
▼a The theory of nonlinear response functions is combined with a general quantum Boltzmann preserving classical dynamics known as Matsubara dynamics to provide a practical means of performing simulations capable of including important quantum statistical effects that arise from zero point energy and tunneling contributions. A relationship is shown to exist between imaginary time-ordered paths and Boltzmann preserving classical dynamics for multi-time correlation functions that mirrors the ideas of Wigner-Weyl symmetrization. The resulting theory is difficult to implement due to the presence of a phase factor that converts the classical Boltzmann distribution to a quantum one and further approximations are made to reach a ring polymer form of the second-order response function. This form of the response function will allow for practical simulations of nonlinear spectroscopy to be performed that include nuclear quantum effects. A brief excursion into the nonadiabatic realm by means of a novel mapping approach also is presented. This ansatz defines an Ehrenfest-like dynamics for the electronic degrees of freedom described by a single bosonic degree of freedom. |
| 590 | |
▼a School code: 0265. |
| 650 | 4 |
▼a Chemistry. |
| 650 | 4 |
▼a Theoretical physics. |
| 690 | |
▼a 0485 |
| 690 | |
▼a 0753 |
| 710 | 20 |
▼a Yale University.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertations Abstracts International
▼g 81-03B. |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0265 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2019 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15490627
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 202002
▼f 2020 |
| 990 | |
▼a ***1008102 |
| 991 | |
▼a E-BOOK |