Density matrix embedding theory has become a viable approach to treat the correlation between finite fragments and their surrounding molecular or lattice environments. In this talk, both the DMET ground-state and spectral function algorithms will be discussed from a quantum chemical perspective. A formulation in terms of orbital-based second-quantized Hamiltonians, i.e. the usual one- and two-electron integrals in quantum chemistry, allows to recycle existing correlated implementations to solve the ground-state and response impurity problems to obtain spectral functions. Results for an S<sub>N</sub>2 reaction path and the local density of states for a lattice Hamiltonian will be presented.

Density matrix embedding theory: Accurate reaction paths and a second-quantized formulation for the local density of states

251st National Meeting (2016)

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