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Including nuclear quantum effects in mixed-quantum classical non-adiabatic dynamics

Miller, Thomas (2018) Including nuclear quantum effects in mixed-quantum classical non-adiabatic dynamics. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA.

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We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chem. Dynamics simulations. For a general phys. system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced, such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original phys. system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer mol. dynamics (RPMD) or centroid mol. dynamics Hamiltonians, depending on implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing MQC dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects.

Item Type:Conference or Workshop Item (Paper)
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Miller, Thomas0000-0002-1882-5380
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20181109-161500119
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90814
Deposited By: Tony Diaz
Deposited On:13 Nov 2018 21:20
Last Modified:03 Oct 2019 20:28

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