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Bulletin of the American Physical Society

Computer Simulations of Quantum Computational Operations Performed on the Vibrational Energy Levels of Small Molecules

Daniel Weidinger, Martin Gruebele

Published Mar 15, 2006• 0 citations
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Molecules under the inuence of light can be used to perform quantum computational operations when their vibrational or rotational quantum states are coherently controlled. An analysis is presented of quantum computation within the vibrational degrees of freedom of a polyatomic molecule. A set of 2n vibrational states covering a range of energies is used to encode n qubits in place of n separate degrees of freedom. Computer simulations are used to demonstrate the capacity of a shaped laser pulse to execute 4-qubit quantum computational algorithms with high delity on gas phase thiophosgene. An alternative light-molecule system using terahertz pulses on gas phase D3O+ is also analyzed and found to have the capability of performing 2-qubit operations. Simulations of closed loop experiments in coherent control are presented, and elements of the experimental procedure are tested to demonstrate how intramolecular vibrational relaxation (IVR) may be slowed in the ground state vibrational energy levels of gas phase thiophosgene.
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally expensive. While several algorithms exist for efficiently solving the electronic structure problem on a quantum computer, there has been comparatively little attention devoted to solving the vibrational structure problem with quantum hardware. In this work, we discuss the use of quantum algorithms for investigating both the static and dynamic vibrational properties of molecules. We introduce a physically motivated unitary vibrational coupled cluster ansatz, which also makes our method accessible to noisy, near-term quantum hardware. We numerically test our proposals for the water and sulfur dioxide molecules.
Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.