Quantum Algorithm for Calculating Molecular Vibronic Spectra.
Nicolas P D SawayaJoonsuk HuhPublished in: The journal of physical chemistry letters (2019)
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally included; after measurement, some state information is preserved for further analysis; and there are potential error-related benefits. Considering four triatomic molecules, we numerically study truncation errors in the harmonic approximation. Further, in order to highlight the fact that our quantum algorithm's primary advantage over classical algorithms is in simulating anharmonic spectra, we consider the anharmonic vibronic spectrum of sulfur dioxide. In the future, our approach could aid in the design of materials with specific light-harvesting and energy transfer properties, and the general strategy is applicable to other spectral calculations in chemistry and condensed matter physics.
Keyphrases
- energy transfer
- machine learning
- deep learning
- density functional theory
- molecular dynamics
- quantum dots
- neural network
- patient safety
- molecular dynamics simulations
- computed tomography
- monte carlo
- drug discovery
- emergency department
- magnetic resonance
- risk assessment
- health information
- human health
- single molecule
- social media
- data analysis