Tensor network states with three-site correlators

Abstract

We present a detailed analysis of various tensor network parameterizations within the complete graph tensor network states (CGTNS) approach. We extend our 2-site CGTNS scheme by introducing 3-site correlators. For this we devise three different strategies. The first relies solely on 3-site correlators and the second on 3-site correlators added on top of the 2-site correlator ansatz. To avoid an inflation of the variational space introduced by higher-order correlators, we limit the number of higher-order correlators to the most significant ones in the third strategy. Approaches for the selection of these most significant correlators are discussed. The sextet and doublet spin states of the spin-crossover complex manganocene serve as a numerical test case. In general, the CGTNS scheme achieves a remarkable accuracy for a significantly reduced size of the variational space. The advantages, drawbacks, and limitations of all CGTNS parameterizations investigated are rigorously discussed.

Keywords

• tensor network states
• electron correlation
• exact diagonalization
• electronic structure theory
• wave function parametrization