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Symmetric Tensor Decomposition Description of Fermionic Many-Body Wavefunctions

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Type
Preprint
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Submission Date
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DOI: 10.1103/PhysRevLett.109.253001
Source
arXiv
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Abstract

The configuration interaction (CI) is a versatile wavefunction theory for interacting fermions but it involves an extremely long CI series. Using a symmetric tensor decomposition (STD) method, we convert the CI series into a compact and numerically tractable form. The converted series encompasses the Hartree-Fock state in the first term and rapidly converges to the full-CI state, as numerically tested using small molecules. Provided that the length of the STD-CI series grows only moderately with the increasing complexity of the system, the new method will serve as one of the alternative variational methods to achieve full-CI with enhanced practicability.

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