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Title: Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy

Abstract

The computation and interpretation of nonlinear vibrational spectroscopy is of vital importance for understanding a wide range of dynamical processes in molecular systems. Here, we introduce an approach to evaluate multi-time response functions in terms of multi-time double symmetrized Kubo transformed thermal correlation functions. Furthermore, we introduce a multi-time extension of ring polymer molecular dynamics to evaluate these Kubo transforms. Benchmark calculations show that the approximations are useful for short times even for nonlinear operators, providing a consistent improvement over classical simulations of multi-time correlation functions. In conclusion, the introduced methodology thus provides a practical way of including nuclear quantum effects in multi-time response functions of non-linear optical spectroscopy.

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Yale Univ., New Haven, CT (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543867
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Jung, Kenneth A., Videla, Pablo E., and Batista, Victor S. Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy. United States: N. p., 2018. Web. doi:10.1063/1.5036768.
Jung, Kenneth A., Videla, Pablo E., & Batista, Victor S. Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy. United States. doi:10.1063/1.5036768.
Jung, Kenneth A., Videla, Pablo E., and Batista, Victor S. Tue . "Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy". United States. doi:10.1063/1.5036768. https://www.osti.gov/servlets/purl/1543867.
@article{osti_1543867,
title = {Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy},
author = {Jung, Kenneth A. and Videla, Pablo E. and Batista, Victor S.},
abstractNote = {The computation and interpretation of nonlinear vibrational spectroscopy is of vital importance for understanding a wide range of dynamical processes in molecular systems. Here, we introduce an approach to evaluate multi-time response functions in terms of multi-time double symmetrized Kubo transformed thermal correlation functions. Furthermore, we introduce a multi-time extension of ring polymer molecular dynamics to evaluate these Kubo transforms. Benchmark calculations show that the approximations are useful for short times even for nonlinear operators, providing a consistent improvement over classical simulations of multi-time correlation functions. In conclusion, the introduced methodology thus provides a practical way of including nuclear quantum effects in multi-time response functions of non-linear optical spectroscopy.},
doi = {10.1063/1.5036768},
journal = {Journal of Chemical Physics},
number = 24,
volume = 148,
place = {United States},
year = {2018},
month = {6}
}

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