2019
DOI: 10.1039/c9sc01313j
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Digital quantum simulation of molecular vibrations

Abstract: We investigate how digital quantum computers may be used to calculate molecular vibrational properties, such as energy levels and spectral information.

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Cited by 89 publications
(128 citation statements)
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“…The advent of variational methods, most notably the variational quantum eigensolver [1,2], inspires hope that useful contributions to our understanding of strongly correlated physical and chemical systems might be achievable in pre-error-corrected quantum devices [3]. Following this initial work, much progress has gone into lowering the coherence requirements of variational methods [4], calculating system properties beyond ground state energies [5][6][7], and experimental implementation [8][9][10][11]. However, extracting data from an exponentially complex quantum state is a critical bottleneck for such applications.…”
Section: Introductionmentioning
confidence: 99%
“…The advent of variational methods, most notably the variational quantum eigensolver [1,2], inspires hope that useful contributions to our understanding of strongly correlated physical and chemical systems might be achievable in pre-error-corrected quantum devices [3]. Following this initial work, much progress has gone into lowering the coherence requirements of variational methods [4], calculating system properties beyond ground state energies [5][6][7], and experimental implementation [8][9][10][11]. However, extracting data from an exponentially complex quantum state is a critical bottleneck for such applications.…”
Section: Introductionmentioning
confidence: 99%
“…All these features are sufficiently distinct from the usual quantum chemical scenarios that quantum algorithms are likely to require additional innovation to be useful in the nuclear problem. Some steps in this direction have recently appeared [88][89][90]. One simplification is that many nuclei are distinguishable avoiding the need to consider indistinguishable particles.…”
Section: B Quantum Molecular Spectroscopymentioning
confidence: 99%
“…We note that a bosonic ONV can be represented with a smaller number of qubits by adopting the compact mapping proposed in the literature. 31,32 However, the representation of the elementary raising and lowering operators within such mapping is more complex than in the direct one leading to an increase in the circuit depth and in the number of terms in the Hamiltonian. As we will highlight in the following, current hardware limitations impose short circuit depths because of the accumulation of gate errors, while the possibility of executing gates in parallel favours the use of more qubits.…”
Section: Wavefunction Parametrizationmentioning
confidence: 99%
“…Two key limitations hinder the application of the theory presented in ref. 31 to complex vibrational Hamiltonians. First, the algorithm can be applied only to vibrational ground states and, therefore, does not allow to access vibrational excitation energies that are key for vibrational spectroscopy.…”
Section: Introductionmentioning
confidence: 99%