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Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum Computers
Chee-Kong Lee1, Chang-Yu Hsieh2, Shengyu Zhang2
1Tencent America, Palo Alto, California 94306, United States.
Journal of Chemical Theory and Computation
|October 14, 2021
Summary
We developed a new quantum computing workflow to simulate molecular spectroscopy in condensed phases. This dynamical approach captures crucial spectral features missed by static methods, advancing computational chemistry.
Area of Science:
- Computational chemistry and quantum computing.
- Molecular spectroscopy and condensed-phase dynamics.
Background:
- Spectroscopy is vital for molecular analysis, but classical computation faces scaling challenges.
- Current quantum computing methods for spectroscopy are limited to static, isolated molecules.
Purpose of the Study:
- To develop a quantum workflow for computing linear spectroscopy of molecules in condensed-phase environments.
- To overcome the limitations of static and isolated molecule simulations in spectroscopy.
Main Methods:
- Combining multi-scale modeling with a time-dependent variational quantum algorithm.
- Calculating linear spectroscopy via time correlation functions for condensed-phase systems.
Main Results:
- Successfully simulated UV-vis absorption spectra of organic semiconductors.
- Demonstrated that the dynamical approach captures spectral features missed by static methods.
Conclusions:
- The developed workflow enables accurate simulation of condensed-phase spectroscopy.
- The method is applicable to other linear spectroscopies and potentially nonlinear ones.
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