Starts 12 May 2021 15:00
Ends 12 May 2021 16:00
Central European Time
Virtual


The inclusion of nuclear quantum effects in the simulation of multidimensional vibrational spectroscopy of condensed-phase systems is challenging since full quantum-mechanical calculations are still impractical for systems comprising many degrees of freedom. Here, we introduce an approach based on imaginary-time path-integral-based techniques, such as ring- polymer molecular dynamics and centroid molecular dynamics, as a practical way of including nuclear quantum effects in multi-time correlation functions [1-3]. Benchmark calculations on 1D model potentials show that the methodology provide consistent improvement over classical simulations. Additional, we showcase the approach in the simulation of 2D Raman spectroscopy of Lennard-Jones liquids [4]. Our results show that the proposed approach enables simulations of multidimensional optical spectroscopy of condensed-phase systems accounting for nuclear quantum effects.

 
[1] K. A. Jung, P. E. Videla, Victor S. Batista, J. Chem. Phys. 148, 244105 (2018)
[2] K. A. Jung, P. E. Videla, Victor S. Batista, J. Chem. Phys. 151, 034108 (2019)
[3] K. A. Jung, P. E. Videla, Victor S. Batista, J. Chem. Phys. 153, 124112 (2020)
[4] Z. Tong, P. E. Videla, K. A. Jung, Victor S. Batista, X. Sun, J. Chem. Phys. 153, 034117 (2020)





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