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- W2912386441 abstract "We extend the three-legged tree tensor network state (T3NS) [J. Chem. Theory Comput. 2018, 14, 2026-2033] by including spin and the real abelian point group symmetries. T3NS intersperses physical tensors with branching tensors. Physical tensors have one physical index and at most two virtual indices. Branching tensors have up to three virtual indices and no physical index. In this way, T3NS combines the low computational cost of matrix product states and their simplicity for implementing symmetries, with the better entanglement representation of tree tensor networks. By including spin and point group symmetries, more accurate calculations can be obtained with lower computational effort. We illustrate this by presenting calculations on the bis($mu$-oxo) and $mu-eta^2:eta^2$ peroxo isomers of $[mathrm{Cu}_2mathrm{O}_2]^{2+}$. The used implementation is available on github." @default.
- W2912386441 created "2019-02-21" @default.
- W2912386441 creator A5001154267 @default.
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- W2912386441 date "2019-04-18" @default.
- W2912386441 modified "2023-09-27" @default.
- W2912386441 title "Three-Legged Tree Tensor Networks with <i>SU</i>(2) and Molecular Point Group Symmetry" @default.
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- W2912386441 doi "https://doi.org/10.1021/acs.jctc.9b00071" @default.
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