We present a generalization of the Time Dependent Variational Principle (TDVP) to any finite sized loop-free tensor network. The major advantage of TDVP is that it can be employed as long as a representation of the Hamiltonian in the same tensor network structure that encodes the state is available. Often, such a representation can be found also for long-range terms in the Hamiltonian. As an application we use TDVP for the Fork Tensor Product States tensor network for multi-orbital Anderson impurity models. We demonstrate that TDVP allows to account for off-diagonal hybridizations in the bath which are relevant when spin-orbit coupling effects are important, or when distortions of the crystal lattice are present.
We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculatio…
Algorithms for variational Monte Carlo calculations of fermion projected entangled pair states in the swap gates formulation and the detailed balance of tensor network sequential sampling
Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；University of Pittsburgh（匹兹堡大学）
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this approach, we apply a projector in the form of a tensor-product operator to an input wave function, such as a Jastrow-type or Hartree-Fock wave function, and optimize the tensor elements via variational Monte Carlo. The entanglement already contained in the input wave function can considerably reduce the bond dimensions compared to the regular tensor-product state r…
Single-layer framework of variational tensor network states
School of Physics, Renmin University of China（中国人民大学物理学院）；Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China（中国人民大学量子态构建与操控教育部重点实验室）
Tree tensor network impurity solver based on Cayley-tree mapping
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）
For the line of critical antiferromagnetic XXZ chains with coupling $J>0$ and anisotropy $0<Δ\leq 1$, we describe how the block-spin renormalization procedure preserving the $SU_q(2)$ symmetry introduced by Martin-Delgado and Sierra [Phys. Rev. Lett. 76, 1146 (1996)] can be reformulated as the translation-invariant scale-invariant Tree-Tensor-State of the smallest dimension that is compatible with the quantum symmetries of the model. The properties of this Tree-Tensor-State are studied in detail via the ground-state energy, the magnetizations and the staggered magnetizations, as well as the Sh…
We propose a simple and generic construction of the variational tensor network operators to study the quantum spin systems by the synergy of ideas from the imaginary-time evolution and variational optimization of trial wave functions. By applying these operators to simple initial states, accurate variational ground state wave functions with extremely few parameters can be obtained. Furthermore, the framework can be applied to study spontaneously symmetry breaking, symmetry protected topological, and intrinsic topologically ordered phases, and we show that symmetries of the local tensors associ…
We present several results relating to the contraction of generic tensor networks and discuss their application to the simulation of quantum many-body systems using variational approaches based upon tensor network states. Given a closed tensor network $\mathcal{T}$, we prove that if the environment of a single tensor from the network can be evaluated with computational cost $κ$, then the environment of any other tensor from $\mathcal{T}$ can be evaluated with identical cost $κ$. Moreover, we describe how the set of all single tensor environments from $\mathcal{T}$ can be simultaneously evaluat…
We develop a method of variational optimization of the infinite projected entangled pair states on the honeycomb lattice. The method is based on the automatic differentiation of the honeycomb-lattice corner transfer matrix renormalization group. We apply the approach to the antiferromagnetic Heisenberg spin-1/2 and ferromagnetic Kitaev models on the honeycomb lattice. The developed formalism gives quantitatively accurate results for the main physical observables and has a necessary potential for further extensions.
We characterize the variational power of quantum circuit tensor networks in the representation of physical many-body ground-states. Such tensor networks are formed by replacing the dense block unitaries and isometries in standard tensor networks by local quantum circuits. We explore both quantum circuit matrix product states and the quantum circuit multi-scale entanglement renormalization ansatz, and introduce an adaptive method to optimize the resulting circuits to high fidelity with more than $10^4$ parameters. We benchmark their expressiveness against standard tensor networks, as well as ot…
We show that the formalism of tensor-network states, such as the matrix product states (MPS), can be used as a basis for variational quantum Monte Carlo simulations. Using a stochastic optimization method, we demonstrate the potential of this approach by explicit MPS calculations for the transverse Ising chain with up to N=256 spins at criticality, using periodic boundary conditions and D*D matrices with D up to 48. The computational cost of our scheme formally scales as ND^3, whereas standard MPS approaches and the related density matrix renromalization group method scale as ND^5 and ND^6, re…
We show how to efficiently simulate a quantum many-body system with tree structure when its entanglement is bounded for any bipartite split along an edge of the tree. This is achieved by expanding the {\em time-evolving block decimation} simulation algorithm for time evolution from a one dimensional lattice to a tree graph, while replacing a {\em matrix product state} with a {\em tree tensor network}. As an application, we show that any one-way quantum computation on a tree graph can be efficiently simulated with a classical computer.
Tensor network states provide an efficient class of states that faithfully capture strongly correlated quantum models and systems in classical statistical mechanics. While tensor networks can now be seen as becoming standard tools in the description of such complex many-body systems, close to optimal variational principles based on such states are less obvious to come by. In this work, we generalize a recently proposed variational uniform matrix product state algorithm for capturing one-dimensional quantum lattices in the thermodynamic limit, to the study of regular two-dimensional tensor netw…
A Gibbs operator $e^{-βH}$ for a 2D lattice system with a Hamiltonian $H$ can be represented by a 3D tensor network, the third dimension being the imaginary time (inverse temperature) $β$. Coarse-graining the network along $β$ results in an accurate 2D projected entangled-pair operator (PEPO) with a finite bond dimension. The coarse-graining is performed by a tree tensor network of isometries that are optimized variationally to maximize the accuracy of the PEPO. The algorithm is applied to the two-dimensional Hubbard model on an infinite square lattice. Benchmark results are obtained that are …
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 mo…
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 poin…
We numerically solve the Hubbard model on the Bethe lattice with finite coordination number $z=3$, and determine its zero-temperature phase diagram. For this purpose, we introduce and develop the `variational uniform tree state' (VUTS) algorithm, a tensor network algorithm which generalizes the variational uniform matrix product state algorithm to tree tensor networks. Our results reveal an antiferromagnetic insulating phase and a paramagnetic metallic phase, separated by a first-order doping-driven metal-insulator transition. We show that the metallic state is a Fermi liquid with coherent qua…
We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical applications the computational cost could be significantly smaller than that of previous attempts using the density matrix renormalization group (DMRG) method. Optimization of the tensor network topology and localization of the avoided crossing are discussed in terms of entanglement.
Tensor Network States (TNS) offer an efficient representation for the ground state of quantum many body systems and play an important role in the simulations of them. Numerous TNS are proposed in the past few decades. However, due to the high cost of TNS for two-dimensional systems, a balance between the encoded entanglement and computational complexity of TNS is yet to be reached. In this work we introduce a new Tree Tensor Network (TTN) based TNS dubbed as Fully- Augmented Tree Tensor Network (FATTN) by releasing the constraint in Augmented Tree Tensor Network (ATTN). When disentanglers are …
Monte Carlo sampling techniques have been proposed as a strategy to reduce the computational cost of contractions in tensor network approaches to solving many-body systems. Here we put forward a variational Monte Carlo approach for the multi-scale entanglement renormalization ansatz (MERA), which is a unitary tensor network. Two major adjustments are required compared to previous proposals with non-unitary tensor networks. First, instead of sampling over configurations of the original lattice, made of L sites, we sample over configurations of an effective lattice, which is made of just log(L) …
We analyze and discuss convergence properties of a numerically exact algorithm tailored to study the dynamics of interacting two-dimensional lattice systems. The method is based on the application of the time-dependent variational principle in a manifold of binary and quaternary Tree Tensor Network States. The approach is found to be competitive with existing matrix product state approaches. We discuss issues related to the convergence of the method, which could be relevant to a broader set of numerical techniques used for the study of two-dimensional systems.
The conventional tensor-network states employ real-space product states as reference wave functions. Here, we propose a many-variable variational Monte Carlo (mVMC) method combined with tensor networks by taking advantages of both to study fermionic models. The variational wave function is composed of a pair product wave function operated by real space correlation factors and tensor networks. Moreover, we can apply quantum number projections, such as spin, momentum and lattice symmetry projections, to recover the symmetry of the wave function to further improve the accuracy. We benchmark our m…
Institute of Mathematics of the Polish Academy of Sciences（波兰科学院数学研究所）；Faculty of Mathematics, Computer Science and Mechanics University of Warsaw（华沙大学数学、计算机和力学学院）；Simons Institute for the Theory of Computing（西蒙斯计算理论研究所）；UC Berkeley（加州大学伯克利分校）
We study the problem of finding contraction orderings on tensor networks for physical simulations using a syncretic abstract data type, the $\textit{contraction-tree}$, and explain its connection to temporal and spatial measures of tensor contraction computational complexity (nodes express time; arcs express space). We have implemented the Ratcatcher of Seymour and Thomas for determining the carving-width of planar networks, in order to offer experimental evidence that this measure of spatial complexity makes a generally effective heuristic for limiting their total contraction time.
A tree tensor network variational method is proposed to simulate quantum many-body systems with global symmetries where the optimization is reduced to individual charge configurations. A computational scheme is presented, how to extract the entanglement spectra in a bipartite splitting of a loopless tensor network across multiple links of the network, by constructing a matrix product operator for the reduced density operator and simulating its eigenstates. The entanglement spectra of 2 x L, 3 x L and 4 x L with either open or periodic boundary conditions on the rungs are studied using the pres…
Perimeter Institute for Theoretical Physics（圆周理论物理研究所）；Alphabet (Google) X（Alphabet（谷歌）X）
TensorNetwork is an open source library for implementing tensor network algorithms in TensorFlow. We describe a tree tensor network (TTN) algorithm for approximating the ground state of either a periodic quantum spin chain (1D) or a lattice model on a thin torus (2D), and implement the algorithm using TensorNetwork. We use a standard energy minimization procedure over a TTN ansatz with bond dimension $χ$, with a computational cost that scales as $O(χ^4)$. Using bond dimension $χ\in [32,256]$ we compare the use of CPUs with GPUs and observe significant computational speed-ups, up to a factor of…
We introduce an adaptive-weighted tree tensor network, for the study of disordered and inhomogeneous quantum many-body systems. This ansatz is assembled on the basis of the random couplings of the physical system with a procedure that considers a tunable weight parameter to prevent completely unbalanced trees. Using this approach, we compute the ground state of the two-dimensional quantum Ising model in the presence of quenched random disorder and frustration, with lattice size up to $32 \times 32$. We compare the results with the ones obtained using the standard homogeneous tree tensor networ…
Entanglement phase transitions in quantum chaotic systems subject to projective measurements and in random tensor networks have emerged as a new class of critical points separating phases with different entanglement scaling. We propose a mean-field theory of such transitions by studying the entanglement properties of random tree tensor networks. As a function of bond dimension, we find a phase transition separating area-law from logarithmic scaling of the entanglement entropy. Using a mapping onto a replica statistical mechanics model defined on a Cayley tree and the cavity method, we analyze …
Progress in describing thermodynamic phase transitions in quantum systems is obtained by noticing that the Gibbs operator $e^{-βH}$ for a two-dimensional (2D) lattice system with a Hamiltonian $H$ can be represented by a three-dimensional tensor network, the third dimension being the imaginary time (inverse temperature) $β$. Coarse-graining the network along $β$ results in a 2D projected entangled-pair operator (PEPO) with a finite bond dimension $D$. The coarse-graining is performed by a tree tensor network of isometries. The isometries are optimized variationally --- taking into account full…
As an extended companion paper to [1], we elaborate in detail how the tensor network construction of a p-adic CFT encodes geometric information of a dual geometry even as we deform the CFT away from the fixed point by finding a way to assign distances to the tensor network. In fact we demonstrate that a unique (up to normalizations) emergent graph Einstein equation is satisfied by the geometric data encoded in the tensor network, and the graph Einstein tensor automatically recovers the known proposal in the mathematics literature, at least perturbatively order by order in the deformation away …
