Ellen Mulvihill

Ellen Mulvihill
Yale University | YU · Department of Chemistry

Doctor of Philosophy

About

8
Publications
307
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90
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Publications

Publications (8)
Article
We describe a general-purpose framework for formulating the dynamics of any subset of electronic reduced density matrix elements in terms of a formally exact generalized quantum master equation (GQME). Within this framework, the effect of coupling to the nuclear degrees of freedom, as well as to any projected-out electronic reduced density matrix e...
Article
The generalized quantum master equation (GQME) provides a general and formally exact framework for simulating the reduced dynamics of open quantum systems. The recently introduced modified approach to the GQME (M-GQME) corresponds to a specific implementation of the GQME that is geared toward simulating the dynamics of the electronic reduced densit...
Article
In this paper, we investigate the ability of different quasi-classical mapping Hamiltonian methods to simulate the dynamics of electronic transitions through conical intersections. The analysis is carried out within the framework of the linear vibronic coupling (LVC) model. The methods compared are the Ehrenfest method, the symmetrical quasi-classi...
Thesis
Full-text available
One of the greatest challenges facing computational chemistry is the simulation of electronically nonadiabatic dynamics. While there are several reduced dynamics methods for doing so, they often rely on restrictive assumptions such as weak coupling between the electronic and nuclear degrees of freedom (DOF) or between electronic states. An alternat...
Article
The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this framework, the effect of the nuclear degrees of freedom on the time evolution of the electronic reduced density matrix is fully captured by a memory kernel superoperator. In this paper, we consider...
Article
We present a modified approach for simulating electronically nonadiabatic dynamics based on the Nakajima-Zwanzig generalized quantum master equation (GQME). The modified approach utilizes the fact that the Nakajima-Zwanzig formalism does not require casting the overall Hamiltonian in system-bath form, which is arguably neither natural nor convenien...
Article
In this paper, we report on the implementation of a novel compute-to-learn pedagogy, which is based upon the theories of situated cognition and meaningful learning. The compute-to-learn pedagogy is designed to simulate an authentic research experience as part of the undergraduate curriculum, including project development, teamwork, peer review, and...