T3NS: Three-Legged Tree Tensor Network States

Journal of Chemical Theory and Computation
Klaas GunstDimitri Van Neck

Abstract

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-η2:η2 peroxo isomers of [Cu2O2]2+.

References

Apr 15, 1996·Physical Review. B, Condensed Matter·T Xiang
Oct 1, 1993·Physical Review. B, Condensed Matter·S R White
Nov 9, 1992·Physical Review Letters·S R White
Nov 6, 1995·Physical Review Letters·S Östlund, S Rommer
Sep 28, 2004·The Journal of Chemical Physics·Garnet Kin-Lic ChanJürgen Gauss
Feb 3, 2006·The Journal of Physical Chemistry. a·Christopher J CramerLaura Gagliardi
Feb 1, 2008·Physical Review Letters·G Vidal
Apr 17, 2008·The Journal of Chemical Physics·Debashree GhoshGarnet Kin-Lic Chan
Apr 3, 2012·The Journal of Chemical Physics·Sandeep Sharma, Garnet Kin-Lic Chan
Jul 6, 2014·The Journal of Chemical Physics·Sebastian WoutersDimitri Van Neck
Jan 3, 2016·The Journal of Chemical Physics·Sebastian KellerMarkus Reiher
Mar 10, 2016·Journal of Chemical Theory and Computation·Christopher Johannes Stein, Markus Reiher
Jul 11, 2016·The Journal of Chemical Physics·Garnet Kin-Lic ChanSteven R White
Aug 9, 2016·The Journal of Chemical Physics·Sebastian WoutersDimitri Van Neck
Sep 30, 2016·The Journal of Physical Chemistry Letters·Libor VeisJiří Pittner
Dec 3, 2016·Physical Review Letters·C KrumnowJ Eisert
Dec 10, 2017·The Journal of Chemical Physics·Arseny Kovyrshin, Markus Reiher

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Citations

Nov 30, 2019·The Journal of Chemical Physics·Henrik R Larsson
Jun 4, 2019·The Journal of Chemical Physics·Jan BrandejsÖrs Legeza
Mar 1, 2021·The Journal of Chemical Physics·Artur NowakKatharina Boguslawski
Apr 19, 2019·Journal of Chemical Theory and Computation·Klaas GunstDimitri Van Neck
Aug 31, 2019·Chemical Reviews·Yudong CaoAlán Aspuru-Guzik
Feb 26, 2019·Journal of Chemical Theory and Computation·Fabian M FaulstichÖrs Legeza

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