T3NS: Three-Legged Tree Tensor Network States

Autor(en)

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

Abstrakt

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(μ-oxo) and μ-η

²:η

² peroxo isomers of [Cu

₂O

₂]

²⁺.

Organisation(en)

Quantenoptik, Quantennanophysik und Quanteninformation

Externe Organisation(en)

Ghent University , Brantsandpatents BV, Magyar Tudományos Akadémia, Vienna Center for Quantum Science and Technology (VCQ)

Journal

Journal of Chemical Theory and Computation

Band

14

Seiten

2026-2033

Anzahl der Seiten

8

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.8b00098

Publikationsdatum

04-2018

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 103006 Chemische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Computer Science Applications, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/f1379bab-f19c-4019-ac15-7e600198f2de