CMSP Seminar (Atomistic Simulation Webinar Series): Wednesday, 12 May 2021 at 3 p.m.

[CMSP Seminars Secretariat]

Virtual - Zoom Meeting

CMSP Atomistic Simulation Webinar Series
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* * * *Wednesday, 12 May 2021 at 3:00 p.m.** * *

Speaker: *Pablo E. Videla *(Department of Chemistry, Yale University)

Title: *Inclusion of nuclear quantum effects in vibrational nonlinear 
spectroscopy
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Register in advance at:
https://zoom.us/meeting/register/tJUldeuopjgiGtOL2e-YYI2nQEB0ZrwyD9Kc
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information about joining the seminar.


Abstract:

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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CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
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