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Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states

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Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states

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dc.contributor.author	Chan, Hans H. S.
dc.contributor.author	Fitzpatrick, Nathan
dc.contributor.author	Segarra Martí, Javier
dc.contributor.author	Bearpark, Michael J.
dc.contributor.author	Tew, David P.
dc.date.accessioned	2022-04-26T14:18:19Z
dc.date.available	2022-04-26T14:18:19Z
dc.date.issued	2021
dc.identifier.citation	Chan, Hans H. S. Fitzpatrick, Nathan Segarra Martí, Javier Bearpark, Michael J. Tew, David P. 2021 Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Physical Chemistry Chemical Physics 23 26438 26450
dc.identifier.uri	https://hdl.handle.net/10550/82399
dc.description.abstract	Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive resource scaling. The Variational Quantum Deflation (VQD) is an extension of the quantum-classical Variational Quantum Eigensolver (VQE) algorithm for calculating electronic excited state energies, and has the potential to address some of these scaling challenges using quantum computers. However, quantum computers available in the near term can only support a limited number of quantum circuit operations, so reducing the quantum computational cost in VQD methods is critical to their realisation. In this work, we investigate the use of adaptive quantum circuit growth (ADAPT-VQE) in excited state VQD calculations, a strategy that has been successful previously in reducing the resources required for ground state energy VQE calculations. We also invoke spin restrictions to separate the recovery of eigenstates with different spin symmetry to reduce the number of calculations and accumulation of errors in computing excited states. We created a quantum eigensolver emulation package - Quantum Eigensolver Building on Achievements of Both quantum computing and quantum chemistry (QEBAB) - for testing the proposed adaptive procedure against two existing VQD methods that use fixed-length quantum circuits: UCCGSD-VQD and k-UpCCGSD-VQD. For a lithium hydride test case we found that the spin-restricted adaptive growth variant of VQD uses the most compact circuits out of the tested methods by far, consistently recovers adequate electron correlation energy for different nuclear geometries and eigenstates while isolating the singlet and triplet manifold. This work is a further step towards developing techniques which improve the efficiency of hybrid quantum algorithms for excited state quantum chemistry, opening up the possibility of exploiting real quantum computers for electronic excited state calculations sooner than previously anticipated.
dc.language.iso	eng
dc.relation.ispartof	Physical Chemistry Chemical Physics, 2021, vol. 23, p. 26438-26450
dc.subject	Fisicoquímica
dc.title	Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
dc.type	journal article	es_ES
dc.date.updated	2022-04-26T14:18:20Z
dc.identifier.doi	10.1039/D1CP02227J
dc.identifier.idgrec	151781
dc.rights.accessRights	open access	es_ES