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| 說明 | 1 online resource (132 pages) |
| 文字 | text |
| 無媒介 | computer |
| 成冊 | online resource |
| 附註 | Source: Dissertations Abstracts International, Volume: 81-03, Section: B |
| Advisor: Batista, Victor S |
| Thesis (Ph.D.)--Yale University, 2019 |
| Includes bibliographical references |
| 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 |
| Electronic reproduction. Ann Arbor, Mich. : ProQuest, 2020 |
| Mode of access: World Wide Web |
| 主題 | Chemistry |
| Theoretical physics |
| Double kubo |
| Matsubara dynamics |
| Multi-time correlation function |
| Path Integral |
| Electronic books. |
| 0485 |
| 0753 |
| ISBN/ISSN | 9781088316771 |
