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تسجيل مستخدم جديدStrategies for quantum computing molecular energies using the unitary coupled cluster ansatz
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The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems. In this paper, we study the application of VQE to the simulation of molecular energies using the unitary coupled cluster (UCC) ansatz. We introduce new strategies to reduce the circuit depth for the implementation of UCC and improve the optimization of the wavefunction based on efficient classical approximations of the cluster amplitudes. Additionally, we propose an analytical method to compute the energy gradient that reduces the sampling cost for gradient estimation by several orders of magnitude compared to numerical gradients. We illustrate our methodology with numerical simulations for a system of four hydrogen atoms that exhibit strong correlation and show that the circuit depth of VQE using a UCC ansatz can be reduced without introducing significant loss of accuracy in the final wavefunctions and energies.
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Let $H_1, H_2$ be Hilbert spaces of the same finite dimension $ge2$, and $C$ an arbitrary quantum circuit with (principal) input state in $H_1$ and (principal) output state in $H_2$. $C$ may use ancillas and produce garbage which is traced out. $C$ m
ay employ classical channels and measurement gates. If $C$ computes, for each computation path $mu$ through the circuit, a unitary transformation $U_mu: H_1 to H_2$ then, for each $mu$, the probability that a computation takes path $mu$ is independent of the input.
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