Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy

Jung, Kenneth A.; Videla, Pablo E.; Batista, Victor S.

doi:10.1063/1.5036768

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

Journal Article · 26 June 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5036768 · OSTI ID:1543867

Jung, Kenneth A. ^[1];

^[1];

^[1]

Yale Univ., New Haven, CT (United States)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1543867

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 148; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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