Subspace methods for the simulation of molecular response properties on a quantum computer

Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P.A. and Kongsted, Jacob (2024) Subspace methods for the simulation of molecular response properties on a quantum computer. Journal of Chemical Theory and Computation, 20 (9), 3729-3740. (doi:10.1021/acs.jctc.4c00211).

Abstract

We explore Davidson methods for obtaining excitation energies and other linear response properties within the recently developed quantum self-consistent linear response (q-sc-LR) method. Davidson-type methods allow for obtaining only a few selected excitation energies without explicitly constructing the electronic Hessian since they only require the ability to perform Hessian-vector multiplications. We apply the Davidson method to calculate the excitation energies of hydrogen chains (up to H₁₀) and analyze aspects of statistical noise for computing excitation energies on quantum simulators. Additionally, we apply Davidson methods for computing linear response properties such as static polarizabilities for H₂, LiH, H₂O, OH^-, and NH₃, and show that unitary coupled cluster outperforms classical projected coupled cluster for molecular systems with strong correlation.

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Contributors

Author: Karl Michael Ziems

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