学术文献库

Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a hardware-efficient toolbox for ground state simulation; however, with limitations in precision. Even in the absence of noise, the algorithm may result into a biased energy estimation, particularly with some shallower ansatz types. Noise additionally degrades entanglement and hinders the ground state energy estimation (especially if the noise is not fully characterized). Here we develop a method to exploit the quantum-classical interface provided by informationally complete measurements to use classical software on top of the hardware entanglement booster for ansatz- and noise-related error reduction. We use the tensor network representation of a quantum channel that drives the noisy state toward the ground one. The tensor network is a completely positive map by construction, but we elaborate on making the trace preservation condition local so as to activate the sweeping variational optimization. This method brings into reach energies below the noiseless ansatz by creating additional correlations among the qubits and denoising them. Analyzing the example of the stretched water molecule with a tangible entanglement, we argue that a hybrid strategy of using the quantum hardware together with the classical software outperforms a purely classical strategy provided the classical parts have the same bond dimension. The proposed optimization algorithm extends the variety of noise mitigation methods and facilitates the more accurate study of the energy landscape for deformed molecules. The algorithm can be applied as the final postprocessing step in the quantum hardware simulation of protein-ligand complexes in the context of drug design.