Fermionic orbital optimisation in tensor network states
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.
- Publication:
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arXiv e-prints
- Pub Date:
- March 2015
- DOI:
- 10.48550/arXiv.1504.00042
- arXiv:
- arXiv:1504.00042
- Bibcode:
- 2015arXiv150400042K
- Keywords:
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- Quantum Physics;
- Condensed Matter - Strongly Correlated Electrons;
- Physics - Chemical Physics
- E-Print:
- 9 pages, 9 figures, added substantial material to signify improved numerical performance