Erik Lötstedt

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 cm$^{-1}$ can be achieved for low-lying rovibrational energy levels.

We compare four different encoding schemes for the quantum computing of spin chains with a spin quantum number $S>1/2$: a compact mapping, a direct (or one-hot) mapping, a Dicke mapping, and a qudit mapping. The three different qubit encoding schemes are assessed by conducting Hamiltonian simulation for $1/2 \le S \le 5/2$ using a trapped-ion quantum computer. The qudit mapping is tested by running simulations with a simple noise model. The Dicke mapping, in which the spin states are encoded as superpositions of multi-qubit states, is found to be the most efficient because of the small number of terms in the qubit Hamiltonian. We also investigate the $S$-dependence of the time step length $Δτ$ in the Suzuki-Trotter approximation and find that, in order to obtain the same accuracy for all $S$, $Δτ$ should be inversely proportional to $S$.