Rovibrational energy levels of H${}_2$O by quantum computing

Abstract

We calculate rovibrational energy levels of H${}_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the quantum-selected configuration-interaction method to calculate rovibrational energy levels. A truncated form of the qubit Hamiltonian is used to generate correlated rovibrational wave functions on the quantum computer by time evolution, and a basis set is selected by sampling from the measured probability distribution. The rovibrational energy levels are obtained by constructing a Hamiltonian matrix using the selected basis set, and diagonalizing the matrix using a classical computer. We show that an accuracy of a few $hc$ cm${}^{-1}$ can be achieved for low-lying rovibrational energy levels.

Version 2 corresponds to the published version

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