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Quantum Physics

arXiv:2106.10767 (quant-ph)
[Submitted on 20 Jun 2021]

Title:Simulation of Condensed-Phase Spectroscopy with Near-term Digital Quantum Computer

Authors:Chee-Kong Lee, Chang-Yu Hsieh, Shengyu Zhang, Liang Shi
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Abstract:Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system sizes unless drastic approximations are made. Quantum computer could potentially overcome these classically intractable computational tasks, but existing approaches using quantum computers to simulate spectroscopy can only handle isolated and static molecules. In this work we develop a workflow that combines multi-scale modeling and time-dependent variational quantum algorithm to compute the linear spectroscopy of systems interacting with their condensed-phase environment via the relevant time correlation function. We demonstrate the feasibility of our approach by numerically simulating the UV-Vis absorption spectra of organic semiconductors. We show that our dynamical approach captures several spectral features that are otherwise overlooked by static methods. Our method can be directly used for other linear condensed-phase spectroscopy and could potentially be extended to nonlinear multi-dimensional spectroscopy.
Subjects: Quantum Physics (quant-ph); Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
Cite as: arXiv:2106.10767 [quant-ph]
  (or arXiv:2106.10767v1 [quant-ph] for this version)
  https://doi.org/10.48550/arXiv.2106.10767
arXiv-issued DOI via DataCite

Submission history

From: Chee Kong Lee [view email]
[v1] Sun, 20 Jun 2021 22:30:22 UTC (1,200 KB)
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