Quantum solver of contracted eigenvalue equations for scalable molecular simulations on quantum computing devices
The accurate computation of ground and excited states of many-fermion quantum systems is one of the most important challenges in the physical and computational sciences whose solution stands to benefit significantly from the advent of quantum computing devices. Existing methodologies using phase estimation or variational algorithms have potential drawbacks such as deep circuits requiring substantial error correction or non-trivial high-dimensional classical optimization. Here we introduce a quantum solver of contracted eigenvalue equations, the quantum analogue of classical methods for the energies and reduced density matrices of ground and excited states. The solver enables an iterative refinement of both the energy and two-electron reduced density matrix. It does not require deep circuits or difficult classical optimization and achieves an exponential speed-up over its classical counterpart. We demonstrate the algorithm though computations on both a quantum simulator and IBM quantum processing units.
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