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  Generalized quantum master equations in and out of equilibrium: When can one win?

Kelly, A., Montoya-Castillo, A., Wang, L., & Markland, T. E. (2016). Generalized quantum master equations in and out of equilibrium: When can one win? The Journal of Chemical Physics, 144(18): 184105. doi:10.1063/1.4948612.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-E503-D Version Permalink: http://hdl.handle.net/21.11116/0000-0004-939F-3
Genre: Journal Article

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1.4948612.pdf (Publisher version), 677KB
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2016
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http://dx.doi.org/10.1063/1.4948612 (Publisher version)
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https://arxiv.org/abs/1603.01905 (Preprint)
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 Creators:
Kelly, Aaron1, 2, Author              
Montoya-Castillo, Andrés3, Author
Wang, Lu4, Author
Markland, Thomas E.1, Author
Affiliations:
1Department of Chemistry, Stanford University, Stanford, California 94305, USA, ou_persistent22              
2Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
3Department of Chemistry, Columbia University, New York, New York 10027, USA, ou_persistent22              
4Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA, ou_persistent22              

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Free keywords: Correlation functions; Fourier transforms; Equations of motion; Molecular dynamics; Diffusion
 Abstract: Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems, it has been shown that exact and approximate quantum dynamics methods can be made dramatically more efficient, and in the latter case more accurate, by proceeding via the GQME formalism. However, there are many situations where utilizing the GQME approach with an approximate method has been observed to return the same dynamics as using that method directly. Here, for systems both in and out of equilibrium, we provide a more detailed understanding of the conditions under which using an approximate method can yield benefits when combined with the GQME formalism. In particular, we demonstrate the necessary manipulations, which are satisfied by exact quantum dynamics, that are required to recast the memory kernel in a form that can be analytically shown to yield the same result as a direct application of the dynamics regardless of the approximation used. By considering the connections between these forms of the kernel, we derive the conditions that approximate methods must satisfy if they are to offer different results when used in conjunction with the GQME formalism. These analytical results thus provide new insights as to when proceeding via the GQME approach can be used to improve the accuracy of simulations.

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Language(s): eng - English
 Dates: 2016-03-112016-04-222016-05-102016-05-14
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4948612
arXiv: 1603.01905
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 144 (18) Sequence Number: 184105 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226