Return to search

Quantum Dynamics in Biological Systems

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

Identiferoai:union.ndltd.org:harvard.edu/oai:dash.harvard.edu:1/10058477
Date17 December 2012
CreatorsShim, Sangwoo
ContributorsAspuru-Guzik, Alan
PublisherHarvard University
Source SetsHarvard University
Languageen_US
Detected LanguageEnglish
TypeThesis or Dissertation
Rightsopen

Page generated in 0.0018 seconds