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arXiv:1402.0503 · Physical Review B

Calculating the entanglement spectrum in quantum Monte Carlo with application toab initioHamiltonians

Norm M. Tubman, David ChangMo Yang

Published Aug 28, 2014• 19 citations
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Abstract

Several algorithms have been proposed to calculate the spatial entanglement spectrum from high order R\'enyi entropies and maximum entropy techniques. We present an alternative approach for computing the entanglement spectrum with quantum Monte Carlo for both continuum and lattice Hamiltonians. This method provides direct access to the matrix elements of the spatially reduced density matrix and we determine an estimator that can be used in variational Monte Carlo as well as other Monte Carlo methods. The algorithm is based on using a generalization of the swap operator, which can be extended to calculate a general class of density matrices that can include combinations of spin, space, particle, and even momentum degrees of freedom. We demonstrate the method by applying it to the ${\mathrm{H}}_{2}$ and ${\mathrm{N}}_{2}$ molecules and describe how the spatial entanglement spectrum encodes a covalent bond that includes all the many body correlations.

DOI
10.1103/physrevb.90.081116

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Several algorithms have been proposed to calculate the spatial entanglement spectrum from high order R'enyi entropies and maximum entropy techniques. We present an alternative approach for computing the entanglement spectrum with quantum Monte Carlo for both continuum and lattice Hamiltonians. This method provides direct access to the matrix elements of the spatially reduced density matrix and we determine an estimator that can be used in variational Monte Carlo as well as other Monte Carlo methods. The algorithm is based on using a generalization of the swap operator, which can be extended to calculate a general class of density matrices that can include combinations of spin, space, particle, and even momentum degrees of freedom. We demonstrate the method by applying it to the H2{\mathrm{H}}_{2}H2​ and N2{\mathrm{N}}_{2}N2​ molecules and describe how the spatial entanglement spectrum encodes a covalent bond that includes all the many body correlations.
Given a specific interacting quantum Hamiltonian in a general spatial dimension, can one access its entanglement properties, such as the entanglement entropy corresponding to the ground state wave function? Even though progress has been made in addressing this question for interacting bosons and quantum spins, as yet there exist no corresponding methods for interacting fermions. Here we show that the entanglement structure of interacting fermionic Hamiltonians has a particularly simple form-the interacting reduced density matrix can be written as a sum of operators that describe free fermions. This decomposition allows one to calculate the Renyi entropies for Hamiltonians which can be simulated via determinantal quantum Monte Carlo calculations, while employing the efficient techniques hitherto available only for free fermions. The method presented works for the ground state, as well as for the thermally averaged reduced density matrix.
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We introduce a quantum Monte Carlo algorithm to measure the Rényi entanglement entropies in systems of interacting bosons in the continuum. This approach is based on a path-integral ground state method that can be applied to interacting itinerant bosons in any spatial dimension with direct relevance to experimental systems of quantum fluids. We demonstrate how it may be used to compute spatial mode entanglement, particle partitioned entanglement, and the entanglement of particles, providing insights into quantum correlations generated by fluctuations, indistinguishability, and interactions. We present proof-of-principle calculations and benchmark against an exactly soluble model of interacting bosons in one spatial dimension. As this algorithm retains the fundamental polynomial scaling of quantum Monte Carlo when applied to sign-problem-free models, future applications should allow for the study of entanglement entropy in large-scale many-body systems of interacting bosons.
The reduced density matrix (RDM) plays a key role in quantum entanglement and measurement, as it allows the extraction of almost all physical quantities related to the reduced degrees of freedom. However, restricted by the degrees of freedom in the environment, the total system size is often limited, let alone the subsystem. To address this challenge, we propose a quantum Monte Carlo scheme with a low technical barrier, enabling precise extraction of the RDM. To demonstrate the power of the method, we present the fine levels of the entanglement spectrum (ES), which is the logarithmic eigenvalues of the RDM. We clearly show the ES for a 1D ladder with a long entangled boundary, and that for the 2D Heisenberg model with a tower of states. Furthermore, we put forward an efficient way to restore the entanglement Hamiltonian in operator-form from the sampled RDM data. Our simulation results, utilizing unprecedentedly large system sizes, establish a practical computational framework for determining entanglement quantities based on the RDM, such as the ES, particularly in scenarios where the environment has a huge number of degrees of freedom. The reduced density matrix enables extraction of entanglement-related quantities but computing it for large quantum systems is challenging. Mao et al. combine quantum Monte Carlo with exact diagonalization to efficiently extract the reduced density matrix and entanglement spectrum in large 1D and 2D systems.
Entanglement of spatial bipartitions, used to explore lattice models in condensed matter physics, may be insufficient to fully describe itinerant quantum many-body systems in the continuum. We introduce a procedure to measure the R\'enyi entanglement entropies on a particle bipartition, with general applicability to continuum Hamiltonians via path integral Monte Carlo methods. Via direct simulations of interacting bosons in one spatial dimension, we confirm a logarithmic scaling of the single-particle entanglement entropy with the number of particles in the system. The coefficient of this logarithmic scaling increases with interaction strength, saturating to unity in the strongly interacting limit. Additionally, we show that the single-particle entanglement entropy is bounded by the condensate fraction, suggesting a practical route towards its measurement in future experiments.
Described in this dissertation is the use of quantum Monte Carlo methods to study two ideas in quantum many-body problems: superfluidity and entanglement. Density matrices are presented a central tool in the analysis, as are discussed in the review of path integral Monte Carlo (PIMC) and variational Monte Carlo (VMC) methods. PIMC is used to model a one-dimensional system of fermionic lithium atoms according to existing experiments, including a realistic temperature. New estimators of the pair momentum distribution are implemented, yielding in a clear in-situ signature of a pairing mechanism (dubbed FFLO after its first proposers) which implies a microscopic phase fluctuation in space between a normal fluid and a superfluid. VMC is used to model homonuclear diatomic molecules of period-2 elements. The degree of entanglement and the responsible electronic configurations in real space are quantified in terms of the entanglement spectra. Calculating the reduced denstity matrix as an intermediate step reveals a novel way of understanding chemical bonds, as exemplified by Be2 and C2 . Possible implications of these results in integrable many-body models and in quantum chemistry are discussed, as well as direction for future investigation.