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      Fermionic orbital optimisation in tensor network states

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          Abstract

          Tensor network states and specifically matrix-product states have proven to be a powerful tool for simulating ground states of strongly correlated spin models. Recently, they have also been applied to interacting fermionic problems, specifically in the context of quantum chemistry. A new freedom arising in such non-local fermionic systems is the choice of orbitals, it being far from clear what choice of fermionic orbitals to make. In this work, we propose a way to overcome this challenge. We suggest a method intertwining the optimisation over matrix product states with suitable fermionic Gaussian mode transformations. The described algorithm generalises basis changes in the spirit of the Hartree-Fock method to matrix-product states, and provides a black box tool for basis optimisation in tensor network methods.

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          Author and article information

          Journal
          1504.00042
          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

          Condensed matter,Quantum physics & Field theory,Physical chemistry
          Condensed matter, Quantum physics & Field theory, Physical chemistry

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