An efficient matrix product operator representation of the quantum chemical Hamiltonian.

Abstract

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was… (More)
DOI: 10.1063/1.4939000

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