상세정보
Export to Refworks부가기능
Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime
상세 프로파일
| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime. |
| 개인저자 | Jung, Kenneth Albert. |
| 단체저자명 | Yale University. Chemistry. |
| 발행사항 | [S.l.]: Yale University., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 132 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-03B. Dissertation Abstract International |
| ISBN | 9781088316771 |
| 학위논문주기 | Thesis (Ph.D.)--Yale University, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-03, Section: B.
Advisor: Batista, Victor S. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | 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. |
| 일반주제명 | Chemistry. Theoretical physics. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
