We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large Hilbert space is circumvented by approximating the positivity of the density matrix, order-by-order, in a way that keeps track of a limited set of correlation functions. In particular, the density-matrix description is replaced by a correlation matrix whose dimension is kept linear in system size, to all orders of the approximation. Unlike the conventional variational principle which provides an upper bound on the ground-state energy, in this approach one obtains a lower bound instead. By treating several one-dimensional spin $1/2$ Hamiltonians, we demonstrate the ability of this approach to produce long-range correlations, and a ground-state energy that converges to the exact result. Possible extensions, including to higher-excited states are discussed.
We introduce a unified formulation of variational methods for simulating ground state properties of quantum many-body systems. The key feature is a novel variational method over quantum circuits via infinitesimal unitary transformations, inspired by flow equation methods. Variational classes are represented as efficiently contractible unitary networks, including the matrix-product states of density matrix renormalization, multiscale entanglement renormalization (MERA) states, weighted graph states, and quantum cellular automata. In particular, this provides a tool for varying over classes of s…
Optimization of quantum states using the variational principle has recently seen an upsurge due to developments of increasingly expressive wave functions. In order to improve on the accuracy of the ansätze, it is a time-honored strategy to impose the systems' symmetries. We present an ansatz where global non-abelian symmetries are inherently embedded in its structure. We extend the model to incorporate lattice symmetries as well. We consider the prototypical example of the frustrated two-dimensional $J_1$-$J_2$ model on a square lattice, for which eigenstates have been hard to model variationa…
We introduce a variational wavefunction for many-body ground states that involves imaginary time evolution with two different Hamiltonians in an alternating fashion with variable time intervals. We successfully apply the ansatz on the one- and two-dimensional transverse-field Ising model and systematically study its scaling for the one-dimensional model at criticality. We find the total imaginary time required scales logarithmically with system size, in contrast to the linear scaling in conventional Quantum Monte Carlo. We suggest this is due to unique dynamics permitted by alternating imagina…
We introduce a unitary matrix-product operator (UMPO) based variational method that approximately finds all the eigenstates of fully many-body localized (fMBL) one-dimensional Hamiltonians. The computational cost of the variational optimization scales linearly with system size for a fixed bond dimension of the UMPO ansatz. We demonstrate the usefulness of our approach by considering the Heisenberg chain in a strongly disordered magnetic field for which we compare the approximation to exact diagonalization results.
I discuss how a variatonal approach can be extended to systems of identical particles (in particular fermions) within the path-integral treatment. The applicability of the many-body variational principle for path integrals is illustrated for different model systems, and is shown to crucially depend on whether or not a model system possesses the proper symmetry with respect to permutations of identical particles.
Building on recent results for adiabatic gauge potentials, we propose a variational approach for computing the generator of Schrieffer-Wolff transformations. These transformations consist of block diagonalizing a Hamiltonian through a unitary rotation, which leads to effective dynamics in a computationally tractable reduced Hilbert space. The generator of these rotations are computed variationally and thus go beyond standard perturbative methods; the error is controlled by the locality of the variational ansatz. The method is demonstrated on two models. First, in the attractive Fermi-Hubbard m…
We propose a new ansatz for the ground-state wave function of quantum many-body systems on a lattice. The key idea is to cover the lattice with plaquettes and obtain a state whose configurational weights can be optimized by means of a Variational Monte Carlo algorithm. Such a scheme applies to any dimension, without any "sign" instability. We show results for various two dimensional spin models (including frustrated ones). A detailed comparison with available exact results, as well as with variational methods based on different ansatzs is offered. In particular, our numerical estimates are in …
Recently developed tensor network methods demonstrate great potential for addressing the quantum many-body problem, by constructing variational spaces with polynomially, instead of exponentially, scaled parameters. Constructing such an efficient tensor network, and thus the variational space, is a subtle problem and the main obstacle of the method. We demonstrate the necessity of size consistency in tensor network methods for their success in addressing the quantum many-body problem. We further demonstrate that size consistency is independent of the entanglement criterion, thus providing a gen…
In this thesis the variational optimisation of the density matrix is discussed as a method in many-body quantum mechanics. This is a relatively unknown technique in which one tries to obtain the two-particle reduced density matrix directly in a variational approach. In the first Chapter we introduce the subject in the broader context of many-body quantum mechanics, and briefly sketch the history of the field. The second Chapter tries to summarise what is known about N-representability of reduced density matrices, and derives these results in a unified framework. The optimisation problem can be…
The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We adapt a standard primal-dual interior point algorithm in order to exploit the specific structure of the physical problem. In particular the matrix-vector product can be calculated very efficiently. We have applied the proposed algorithm to a pairing-type Hamiltonian and studied the computational aspects of the method. The standard N-representability conditions…
We study many-body correlations in the ground states of a general quantum system of bosons or fermions by including an additional Jastrow function in our ecently proposed variational coupled-cluster method. Our approach combines the dvantages of state-dependent correlations in the coupled-cluster theory and of strong, short-ranged correlations of the Jastrow function. We apply a generalized linked-cluster expansion for the Jastrow wavefunction and provide detailed analysis for practical evaluation of Hamiltonian expectation value as an energy functional of the Jastrow function and the bare den…
Polynomial-time certification of fidelity for many-body mixed states and mixed-state universality classes
Max Planck Institute of Quantum Optics（马克斯·普朗克量子光学研究所）；Munich Center for Quantum Science and Technology (MCQST)（慕尼黑量子科学与技术中心）；Perimeter Institute for Theoretical Physics（理论物理前沿研究所）
We report staggered vorticity correlations of current in the d-wave variational wave function for the lightly-doped t-J model. Such correlations are explained from the SU(2) symmetry relating d-wave and staggered-flux mean-field phases. The correlation functions computed by the variational Monte Carlo method suggest that pairs are formed of holes circulating in opposite directions.
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore the potential of variational quantum algorithms to approximate such states. We propose an adaptive variational algorithm, adaptive VQE-X, that self-generates a variational ansatz for arbitrary eigenstates of a many-body Hamiltonian $H$ by attempting to minimize the energy variance with respect to $H$. We benchmark the method by applying it to an Ising spin …
Artificial neural networks have been successfully incorporated into variational Monte Carlo method (VMC) to study quantum many-body systems. However, there have been few systematic studies of exploring quantum many-body physics using deep neural networks (DNNs), despite of the tremendous success enjoyed by DNNs in many other areas in recent years. One main challenge of implementing DNN in VMC is the inefficiency of optimizing such networks with large number of parameters. We introduce an importance sampling gradient optimization (ISGO) algorithm, which significantly improves the computational …
Variational methods have proven to be excellent tools to approximate ground states of complex many body Hamiltonians. Generic tools like neural networks are extremely powerful, but their parameters are not necessarily physically motivated. Thus, an efficient parametrization of the wave-function can become challenging. In this letter we introduce a neural-network based variational ansatz that retains the flexibility of these generic methods while allowing for a tunability with respect to the relevant correlations governing the physics of the system. We illustrate the success of this approach on…
Machine learning has been applied on a wide variety of models, from classical statistical mechanics to quantum strongly correlated systems for the identification of phase transitions. The recently proposed quantum convolutional neural network (QCNN) provides a new framework for using quantum circuits instead of classical neural networks as the backbone of classification methods. We present here the results from training the QCNN by the wavefunctions of the variational quantum eigensolver for the one-dimensional transverse field Ising model (TFIM). We demonstrate that the QCNN identifies wavefu…
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include small, medium, and large band gap materials, optical gaps are predicted with a mean-absolute-deviation of 3.5% against experiment, less than half the equivalent errors for typical many-body perturbation theories. The approach is designed to be insensitive to the choice of density functional, a property we exploit in order to provide insight into how far differ…
State preparation is of fundamental importance in quantum physics, which can be realized by constructing the quantum circuit as a unitary that transforms the initial state to the target, or implementing a quantum control protocol to evolve to the target state with a designed Hamiltonian. In this work, we study the latter on quantum many-body systems by the time evolution with fixed couplings and variational magnetic fields. In specific, we consider to prepare the ground states of the Hamiltonians containing certain interactions that are missing in the Hamiltonians for the time evolution. An op…
A numerical approach is presented that allows to compute nonequilibrium steady state properties of strongly correlated quantum many-body systems. The method is imbedded in the Keldysh Green's function formalism and is based upon the idea of the variational cluster approach as far as the treatment of strong correlations is concerned. It appears that the variational aspect is crucial as it allows for a suitable optimization of a "reference" system to the nonequilibrium target state. The approach is neither perturbative in the many-body interaction nor in the field, that drives the system out of …
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In particular, we prove that numerical accuracy comparable to that of benchmark density matrix renormalization group calculations can be achieved by using a highly correlated Jastrow-antisymmetrized geminal power variational wave function. Furthermore, by using the so-called "modern theory of polarization" and by studying the spin-spin and dimer-dimer correlations fun…
The variational quantum eigensolver (VQE) is an algorithm to find eigenenergies and eigenstates of systems in quantum chemistry and quantum many-body physics. The VQE is one of the most promising applications of near-term quantum devices to investigate such systems. Here we propose an extension of the VQE to calculate the nonadiabatic couplings of molecules in quantum chemical systems and Berry's phase in quantum many-body systems. Both quantities play an important role to understand the properties of a system beyond the naive adiabatic picture, e.g., nonadiabatic dynamics and topological phas…
The Hebrew University of Jerusalem（耶路撒冷希伯来大学）；Flatiron Institute（弗莱提荣研究所）
Artificial Neural Networks were recently shown to be an efficient representation of highly-entangled many-body quantum states. In practical applications, neural-network states inherit numerical schemes used in Variational Monte Carlo, most notably the use of Markov-Chain Monte-Carlo (MCMC) sampling to estimate quantum expectations. The local stochastic sampling in MCMC caps the potential advantages of neural networks in two ways: (i) Its intrinsic computational cost sets stringent practical limits on the width and depth of the networks, and therefore limits their expressive capacity; (ii) Its …
A three-body scattering theory previously proposed by one of the present authors is developed to be applied to the saturated ferromagnetic state in the two-dimensional Hubbard model. The single-particle Green's function is calculated by taking account of the multiple scattering between two electrons and one hole. Several limiting cases are discussed and the relation to the variational principle is examined. The importance of the three-body correlation is demonstrated in comparison with the results of the ladder approximation. A possible phase boundary for the Nagaoka ground state is presented …
Representing a target quantum state by a compact, efficient variational wave-function is an important approach to the quantum many-body problem. In this approach, the main challenges include the design of a suitable variational ansatz and optimization of its parameters. In this work, we address both of these challenges. First, we define the variational class of Computational Graph States (CGS) which gives a uniform framework for describing all computable variational ansatz. Secondly, we develop a novel optimization scheme, supervised wave-function optimization (SWO), which systematically impro…
The quantum Heisenberg model is studied in the geometrically frustrated body-centered tetragonal lattice(BCT lattice) with antiferromagnetic interlayer coupling J1 and intralayer first and second neighbor coupling J2 and J3. We introduce a variational method: each interaction term can be decoupled partially in the purely magnetic Weiss and in the spin-liquid (SL) mean-field channels. We find that the most stable variational solutions correspond to the three different possible long range magnetic orders that are respectively governed by J1, J2, and J3. We characterize three different purely SL …
We present a novel, non-parametric form for compactly representing entangled many-body quantum states, which we call a `Gaussian Process State'. In contrast to other approaches, we define this state explicitly in terms of a configurational data set, with the probability amplitudes statistically inferred from this data according to Bayesian statistics. In this way the non-local physical correlated features of the state can be analytically resummed, allowing for exponential complexity to underpin the ansatz, but efficiently represented in a small data set. The state is found to be highly compact…
We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple extension of the Gutzwiller wavefunction (GWF), in which one parameter is included to tune the double occupancy of the f electrons at the same site. We compare the energy of the GWF and the FOWF evaluated by the variational Monte Carlo method and that obtained with the density-matrix renormalization group method. We find that the energy is considerably improve…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all Jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater de…
We derive variational expressions for the grand potential or action in terms of the many-body Green function $G$ which describes the propagation of particles and the renormalized four-point vertex $Γ$ which describes the scattering of two particles in many-body systems. The main ingredient of the variational functionals is a term we denote as the $Ξ$-functional which plays a role analogously to the usual $Φ$-functional studied by Baym (G.Baym, Phys.Rev. 127, 1391 (1962)) in connection with the conservation laws in many-body systems. We show that any $Ξ$-derivable theory is also $Φ$-derivable a…
This work present a new class of variational wave functions for fermi systems in any dimension. These wave functions introduce correlations between Cooper pairs in different momentum states and the relevant correlations can be computed analytically. At half filling we have a ground state with critical superconducting correlations, that is argued to be exact for the model considered. We find large enhancements in a Cooper pair correlation function caused purely by the interplay between the uncertainty principle, repulsion and the proximity of half filling. This is surprising since there is no a…
Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the many-body problem is addressed via the Variational Cluster Approach. The density of states obtained in the calculation shows a strong spectral weight transfer towards the Fermi level in the occupied conducting majority spin channel with respect to the uncorrelated case, as well as states with vanishing quasiparticle weight in the minority spin gap. Although the…
