The Three-Legged Tree Tensor Networks with SU(2)- and molecular point group symmetry
| Autor: | Frank Verstraete, Dimitri Van Neck, Klaas Gunst |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Strongly Correlated Electrons (cond-mat.str-el) 010304 chemical physics Group (mathematics) FOS: Physical sciences State (functional analysis) 01 natural sciences Computer Science Applications Tree (descriptive set theory) Condensed Matter - Strongly Correlated Electrons Physics and Astronomy Tensor (intrinsic definition) Physics - Chemical Physics 0103 physical sciences Homogeneous space Molecular symmetry MATRIX RENORMALIZATION-GROUP Condensed Matter::Strongly Correlated Electrons Physical and Theoretical Chemistry Abelian group Special unitary group Mathematical physics |
| Zdroj: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| ISSN: | 1549-9618 1549-9626 |
| Popis: | 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 $[\mathrm{Cu}_2\mathrm{O}_2]^{2+}$. The used implementation is available on github. Comment: 20 pages, 13 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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