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


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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