T3NS: Three-Legged Tree Tensor Network States

Klaas Gunst, Frank Verstraete, Sebastian Wouters, Örs Legeza, Dimitri Van Neck

Research output: Contribution to journalArticle

12 Citations (Scopus)


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, N2, and the bis(μ-oxo) and μ-η22 peroxo isomers of [Cu2O2]2+.

Original languageEnglish
Pages (from-to)2026-2033
Number of pages8
JournalJournal of chemical theory and computation
Issue number4
Publication statusPublished - Apr 10 2018

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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