Dynamical Self-energy Mapping (DSEM) for Creation of Sparse Hamiltonians Suitable for Quantum Computing
Diksha Dhawan, Mekena Metcalf, Dominika Zgid · Journal of Chemical Theory and Computation · 2021
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 parameterizations lead to very good total energies. DSEM has the potential to be used as a classical–quantum hybrid algorithm for quantum computing where the sparse Hamiltonian containing only O (n 2 ) terms on 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.