Journal
PHYSICAL REVIEW LETTERS
Volume 117, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.117.210402
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Funding
- EU (SIQS)
- ERC (TAQ)
- DFG [EI 519/7-1, CRC 183]
- Templeton Foundation
- Studienstiftung des Deutschen Volkes
- Czech Science Foundation [16-12052S]
- Hungarian Research Fund (OTKA) [NN110360, K120569]
- EU (RAQUEL)
- EU (AQUS)
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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 nonlocal fermionic systems is the choice of orbitals, it being far from clear what choice of fermionic orbitals to make. In this Letter, we propose a way to overcome this challenge. We suggest a method intertwining the optimization over matrix product states with suitable fermionic Gaussian mode transformations. The described algorithm generalizes basis changes in the spirit of the Hartree-Fock method to matrix-product states, and provides a black box tool for basis optimization in tensor network methods.
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