Good vibrations for quantum computing

Kenji Mishima, K. Tokumo, Koichi Yamashita

Adrian Y. Cho

Yueh‐Lin Lee, Manh Tien Nguyen, Dominic R. Alfonso +5 more

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.

D. Drakova, G. Doyen

Long lasting coherence in photosynthetic pigment-protein complexes has been observed even at physiological temperatures. Experiments have demonstrated quantum coherent behaviour in the long-time operation of the D-Wave quantum computer as well. Quantum coherence is the common feature between the two phenomena. An explanations for eight orders of magnitude discrepancy between the single flux qubit coherence time and the long-time quantum behaviour of an array of thousand flux qubits in the quantum computer was suggested within a theory where the flux qubits are coupled to an environment of particles called gravonons of high density of states The coherent evolution is in high dimensional spacetime and can be understood as a solution of Schroedinger's time-dependent equation. Explanations for the quantum beats observed in 2D Fourier transform electronic spectroscopy of the Fenna-Matthews-Olson (FMO) protein complex in the green sulfur bacteria are presently sought in constructing transport theories based on quantum master equations where 'good' molecular vibrations ('coloured noise') in the chlorophyll and the surrounding protein scaffold knock the exciton oscillations back into coherence. These 'good' vibrations are claimed to have developed in three billion years of natural selection. These theories, however, face the discomforting experimental observation that "attempts to scramble vibrational modes or to shift resonances with isotopic substitution miserably failed to affect the beating signals". As a possible way out of this dilemma we adopted the formalism of the quantum computation to the quantum beats in the FMO protein complex.

Francesco Giazotto

Martin Gruebele

This review emphasizes the physical principles underlying the dephasing of nonstationary vibrational states of molecules with multiple vibrational degrees of freedom. The motion of atoms within molecules can be described to a very good approximation by a many-level system of coupled anharmonic quantized oscillators. The separation of electronic and nuclear timescales, combined with weak symmetry breaking inherent in molecular structures, guarantees that the Hamiltonian can always be cast in a form that is local in the quantum state space of the molecular vibrations. The resulting nonexponential dephasing dynamics can be controlled with external fields to stabilize nonstationary quantum states, and both quantum–classical and fully quantum control formalisms are described. Coupled molecular vibrations interacting with external fields also offer prospects for quantum computing because vibrational level spacings can be made very large compared to thermal noise, and relaxation mechanisms such as infrared fluorescence are many orders of magnitude slower than the timescales required for coherence transfer. Finally, a toy model that provides insights into the interaction of vibrational degrees of freedom with 'solvent' modes is also discussed, and exhibits nonexponential dynamics in certain regimes.