We present a two step procedure called the dynamical self-energy mapping (DSEM) that allows us to find a sparse Hamiltonian representation for molecular problems. In the first part of this procedure, the approximate self-energy of a molecular system is evaluated using a low level method and subsequently a sparse Hamiltonian is found that best recovers this low level dynamic self-energy. In the second step, such a sparse Hamiltonian is used by a high level method that delivers a highly accurate dynamical part of the self-energy that is employed in later calculations. The tests conducted on small molecular problems show that the sparse Hamiltonian parametrizations lead to very good total energies. DSEM has potential to be used as a classical-quantum hybrid algorithm for quantum computing where the sparse Hamiltonian containing only O(n<sup>2</sup>) terms in a Gaussian orbital basis, where n is the number of orbitals in the system, could reduce the depth of the quantum circuit by at least an order of magnitude when compared with simulations involving a full Hamiltonian.

Dynamical self-energy mapping (DSEM) for creation of sparse Hamiltonians suitable for quantum computing

ACS Spring 2022

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