T3NS: three-legged tree tensor network states
| العنوان: | T3NS: three-legged tree tensor network states |
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| المؤلفون: | Klaas Gunst, Örs Legeza, Sebastian Wouters, Dimitri Van Neck, Frank Verstraete |
| المصدر: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | MODELS, FOS: Physical sciences, Quantum entanglement, GROUP ALGORITHM, 01 natural sciences, INITIO QUANTUM-CHEMISTRY, Theoretical physics, Condensed Matter - Strongly Correlated Electrons, SYSTEMS, Physics - Chemical Physics, 0103 physical sciences, WAVE-FUNCTIONS, Tensor, FULL CONFIGURATION-INTERACTION, Physical and Theoretical Chemistry, DENSITY-MATRIX RENORMALIZATION, 010306 general physics, Wave function, ENTANGLEMENT, Matrix product state, Ansatz, Physics, CURVE, Chemical Physics (physics.chem-ph), 010304 chemical physics, Strongly Correlated Electrons (cond-mat.str-el), Density matrix renormalization group, Computer Science Applications, Tree (data structure), Physics and Astronomy, Homogeneous space |
| الوصف: | We present a new variational tree tensor network state (TTNS) ansatz, the three-legged tree tensor network state (T3NS). Physical tensors are interspersed with branching tensors. Physical tensors have one physical index and at most two virtual indices, as in the matrix product state (MPS) ansatz of the density matrix renormalization group (DMRG). Branching tensors have no physical index, but up to three virtual indices. In this way, advantages of DMRG, in particular a low computational cost and a simple implementation of symmetries, are combined with advantages of TTNS, namely incorporating more entanglement. Our code is capable of simulating quantum chemical Hamiltonians, and we present several proof-of-principle calculations on LiF, N$_2$ and the bis($\mu$-oxo) and $\mu - \eta^2 : \eta^2$ peroxo isomers of $[\mathrm{Cu}_2\mathrm{O}_2]^{2+}$. Comment: 14 pages, 8 figures |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1549-9618 1549-9626 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1febcc788f2571a6a48a6b7bd73cf6ba http://arxiv.org/abs/1801.09998 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....1febcc788f2571a6a48a6b7bd73cf6ba |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15499618 15499626 |
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