Quantum equation of motion with orbital optimization for computing molecular properties in near-term quantum computing

Jensen, Phillip W.K., Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Coriani, Sonia, Kongsted, Jacob and Sauer, Stephan P.A. (2024) Quantum equation of motion with orbital optimization for computing molecular properties in near-term quantum computing. Journal of Chemical Theory and Computation, 20 (9), 3613-3625. (doi:10.1021/acs.jctc.4c00069).

Abstract

Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH₂ in the series of STO-3G/6-31G/6-31G* basis sets and of H₄ and H₂O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and, for twisted H₄, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.

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Contributors

Author: Karl Michael Ziems

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