arXiv subjects

Chu Guo

Publications and source records attributed to Chu Guo.

At least 37 records · Page 2Linked to original sources

arXiv2024

Real-time Impurity Solver Using Grassmann Time-Evolving Matrix Product Operators

An emergent and promising tensor-network-based impurity solver is to represent the path integral as a matrix product state, where the bath is analytically integrated out using Feynman-Vernon influence functional. Here we present an approach to calculate the equilibrium impurity spectral function based on the recently proposed Grassmann time-evolving matrix product operators method. The central idea is to perform a quench from a separable impurity-bath initial state as in the non-equilibrium scenario. The retarded Green's function $G(t+t_0, t'+t_0)$ is then calculated after an equilibration time $t_0$ such that the impurity and bath are approximately in thermal equilibrium. There are two major advantages of this method. First, since we focus on real-time dynamics, we do not need to perform the numerically ill-posed analytic continuation in the continuous-time quantum Monte Carlo case that relies on imaginary-time evolution. Second, the entanglement growth of the matrix product states in real-time calculations is observed to be much slower than that in imaginary-time calculations, leading to a significant improvement in numerical efficiency. The accuracy of this method is demonstrated in the single-orbital Anderson impurity model and benchmarked against the continuous-time quantum Monte Carlo method.

cond-mat.str-el↗

arXiv2024

Validating quantum-supremacy experiments with exact and fast tensor network contraction

The quantum supremacy experiment, such as Google Sycamore [Nature \textbf{574}, 505 (2019)], poses great challenge for classical verification due to the exponentially-increasing compute cost. Using a new-generation Sunway supercomputer within $8.5$ days, we provide a direct verification by computing three million exact amplitudes for the experimentally generated bitstrings, obtaining an XEB fidelity of $0.191\%$ (the estimated value is $0.224\%$). The leap of simulation capability is built on a multiple-amplitude tensor network contraction algorithm which systematically exploits the ``classical advantage" (the inherent ``store-and-compute" operation mode of von Neumann machines) of current supercomputers, and a fused tensor network contraction algorithm which drastically increases the compute efficiency on heterogeneous architectures. Our method has a far-reaching impact in solving quantum many-body problems, statistical problems as well as combinatorial optimization problems.

quant-ph↗

arXiv2024

Grassmann Time-Evolving Matrix Product Operators for Equilibrium Quantum Impurity Problems

Tensor-network-based methods are promising candidates to solve quantum impurity problems. They are free of sampling noises and the sign problem compared to state-of-the-art continuous-time quantum Monte Carlo methods. Recent progress made in tensor-network-based impurity solvers is to use the Feynman-Vernon influence functional to integrate out the bath analytically, retaining only the impurity dynamics and representing it compactly as a matrix product state. The recently proposed Grassmann time-evolving matrix product operator (GTEMPO) method is one of the representative methods in this direction. In this work, we systematically study the performance of GTEMPO in solving equilibrium quantum impurity problems at a finite temperature with a semicircular spectrum density of the bath. Our results show that its computational cost would generally increase as the temperature goes down and scale exponentially with the number of orbitals. In particular, the single-orbital Anderson impurity model can be efficiently solved with this method, for two orbitals we estimate that one could possibly reach inverse temperature $β\approx 20$ if high-performance computing techniques are utilized, while beyond that only very high-temperature regimes can be reached in the current formalism. Our work paves the way to apply GTEMPO as an imaginary-time impurity solver.

cond-mat.str-el↗

arXiv2024

Grassmann Time-Evolving Matrix Product Operators for Quantum Impurity Models

The time-evolving matrix product operators (TEMPO) method, which makes full use of the Feynman-Vernon influence functional, is the state-of-the-art tensor network method for bosonic impurity problems. However, for fermionic impurity problems the Grassmann path integral prohibits application of this method. We develop Grassmann time-evolving matrix product operators, a full fermionic analog of TEMPO, that can directly manipulates Grassmann path integrals with similar numerical cost as the bosonic counterpart. We further propose a zipup algorithm to compute expectation values on the fly without explicitly building a single large augmented density tensor, which boosts our efficiency on top of the vanilla TEMPO. Our method has a favorable complexity scaling over existing tensor network methods, and we demonstrate its performance on the non-equilibrium dynamics of the single impurity Anderson models. Our method solves the long standing problem of turning Grassmann path integrals into efficient numerical algorithms, which could significantly change the application landscape of tensor network based impurity solvers, and could also be applied for broader problems in open quantum physics and condensed matter physics.

cond-mat.str-el↗

arXiv2023

Randomised benchmarking for characterizing and forecasting correlated processes

The development of fault-tolerant quantum processors relies on the ability to control noise. A particularly insidious form of noise is temporally correlated or non-Markovian noise. By combining randomized benchmarking with supervised machine learning algorithms, we develop a method to learn the details of temporally correlated noise. In particular, we can learn the time-independent evolution operator of system plus bath and this leads to (i) the ability to characterize the degree of non-Markovianity of the dynamics and (ii) the ability to predict the dynamics of the system even beyond the times we have used to train our model. We exemplify this by implementing our method on a superconducting quantum processor. Our experimental results show a drastic change between the Markovian and non-Markovian regimes for the learning accuracies.

quant-ph↗

arXiv2023

Differentiable matrix product states for simulating variational quantum computational chemistry

Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver~(VQE) is a promising heuristic quantum algorithm to solve real world quantum chemistry problems on near-term noisy quantum computers. Here we propose a highly parallelizable classical simulator for VQE based on the matrix product state representation of quantum state, which significantly extend the simulation range of the existing simulators. Our simulator seamlessly integrates the quantum circuit evolution into the classical auto-differentiation framework, thus the gradients could be computed efficiently similar to the classical deep neural network, with a scaling that is independent of the number of variational parameters. As applications, we use our simulator to study commonly used small molecules such as HF, HCl, LiH and H$_2$O, as well as larger molecules CO$_2$, BeH$_2$ and H$_4$ with up to $40$ qubits. The favorable scaling of our simulator against the number of qubits and the number of parameters could make it an ideal testing ground for near-term quantum algorithms and a perfect benchmarking baseline for oncoming large scale VQE experiments on noisy quantum computers.

quant-ph↗

arXiv2023

NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a high-performance NNQS method for \textit{ab initio} electronic structure calculations. The major innovations include: (1) A transformer based architecture as the quantum wave function ansatz; (2) A data-centric parallelization scheme for the variational Monte Carlo (VMC) algorithm which preserves data locality and well adapts for different computing architectures; (3) A parallel batch sampling strategy which reduces the sampling cost and achieves good load balance; (4) A parallel local energy evaluation scheme which is both memory and computationally efficient; (5) Study of real chemical systems demonstrates both the superior accuracy of our method compared to state-of-the-art and the strong and weak scalability for large molecular systems with up to $120$ spin orbitals.

quant-ph↗

arXiv2023

Block belief propagation algorithm for two-dimensional tensor networks

Belief propagation is a well-studied algorithm for approximating local marginals of multivariate probability distribution over complex networks, while tensor network states are powerful tools for quantum and classical many-body problems. Building on a recent connection between the belief propagation algorithm and the problem of tensor network contraction, we propose a block belief propagation algorithm for contracting two-dimensional tensor networks and approximating the ground state of $2D$ systems. The advantages of our method are three-fold: 1) the same algorithm works for both finite and infinite systems; 2) it allows natural and efficient parallelization; 3) given its flexibility it would allow to deal with different unit cells. As applications, we use our algorithm to study the $2D$ Heisenberg and transverse Ising models, and show that the accuracy of the method is on par with state-of-the-art results.

quant-ph↗

arXiv2023

A sequentially generated variational quantum circuit with polynomial complexity

Variational quantum algorithms have been a promising candidate to utilize near-term quantum devices to solve real-world problems. The powerfulness of variational quantum algorithms is ultimately determined by the expressiveness of the underlying quantum circuit ansatz for a given problem. In this work, we propose a sequentially generated circuit ansatz, which naturally adapts to 1D, 2D, 3D quantum many-body problems. Specifically, in 1D our ansatz can efficiently generate any matrix product states with a fixed bond dimension, while in 2D our ansatz generates the string-bond states. As applications, we demonstrate that our ansatz can be used to accurately reconstruct unknown pure and mixed quantum states which can be represented as matrix product states, and that our ansatz is more efficient compared to several alternatives in finding the ground states of some prototypical quantum many-body systems as well as quantum chemistry systems, in terms of the number of quantum gate operations.

quant-ph↗

arXiv2023

Lifetime-based Optimization for Simulating Quantum Circuits on a New Sunway Supercomputer

High-performance classical simulator for quantum circuits, in particular the tensor network contraction algorithm, has become an important tool for the validation of noisy quantum computing. In order to address the memory limitations, the slicing technique is used to reduce the tensor dimensions, but it could also lead to additional computation overhead that greatly slows down the overall performance. This paper proposes novel lifetime-based methods to reduce the slicing overhead and improve the computing efficiency, including an interpretation method to deal with slicing overhead, an in-place slicing strategy to find the smallest slicing set and an adaptive tensor network contraction path refiner customized for Sunway architecture. Experiments show that in most cases the slicing overhead with our in-place slicing strategy would be less than the cotengra, which is the most used graph path optimization software at present. Finally, the resulting simulation time is reduced to 96.1s for the Sycamore quantum processor RQC, with a sustainable single-precision performance of 308.6Pflops using over 41M cores to generate 1M correlated samples, which is more than 5 times performance improvement compared to 60.4 Pflops in 2021 Gordon Bell Prize work.

cs.DC↗

arXiv2023

Towards practical and massively parallel quantum computing emulation for quantum chemistry

Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these explorations. Therefore, it is valuable to emulate quantum computing on classical computers for developing quantum algorithms and validating quantum hardware. However, existing simulators mostly suffer from the memory bottleneck so developing the approaches for large-scale quantum chemistry calculations remains challenging. Here we demonstrate a high-performance and massively parallel variational quantum eigensolver (VQE) simulator based on matrix product states, combined with embedding theory for solving large-scale quantum computing emulation for quantum chemistry on HPC platforms. We apply this method to study the torsional barrier of ethane and the quantification of the protein-ligand interactions. Our largest simulation reaches $1000$ qubits, and a performance of $216.9$ PFLOPS is achieved on a new Sunway supercomputer, which sets the state-of-the-art for quantum computing emulation for quantum chemistry

quant-ph↗

arXiv2023

A real neural network state for quantum chemistry

The restricted Boltzmann machine (RBM) has been successfully applied to solve the many-electron Schr$\ddot{\text{o}}$dinger equation. In this work we propose a single-layer fully connected neural network adapted from RBM and apply it to study ab initio quantum chemistry problems. Our contribution is two-fold: 1) our neural network only uses real numbers to represent the real electronic wave function, while we obtain comparable precision to RBM for various prototypical molecules; 2) we show that the knowledge of the Hartree-Fock reference state can be used to systematically accelerate the convergence of the variational Monte Carlo algorithm as well as to increase the precision of the final energy.

quant-ph↗

arXiv2022

Near-Term Quantum Computing Techniques: Variational Quantum Algorithms, Error Mitigation, Circuit Compilation, Benchmarking and Classical Simulation

Quantum computing is a game-changing technology for global academia, research centers and industries including computational science, mathematics, finance, pharmaceutical, materials science, chemistry and cryptography. Although it has seen a major boost in the last decade, we are still a long way from reaching the maturity of a full-fledged quantum computer. That said, we will be in the Noisy-Intermediate Scale Quantum (NISQ) era for a long time, working on dozens or even thousands of qubits quantum computing systems. An outstanding challenge, then, is to come up with an application that can reliably carry out a nontrivial task of interest on the near-term quantum devices with non-negligible quantum noise. To address this challenge, several near-term quantum computing techniques, including variational quantum algorithms, error mitigation, quantum circuit compilation and benchmarking protocols, have been proposed to characterize and mitigate errors, and to implement algorithms with a certain resistance to noise, so as to enhance the capabilities of near-term quantum devices and explore the boundaries of their ability to realize useful applications. Besides, the development of near-term quantum devices is inseparable from the efficient classical simulation, which plays a vital role in quantum algorithm design and verification, error-tolerant verification and other applications. This review will provide a thorough introduction of these near-term quantum computing techniques, report on their progress, and finally discuss the future prospect of these techniques, which we hope will motivate researchers to undertake additional studies in this field.

quant-ph↗

arXiv2022

Quantum State Tomography Inspired by Language Modeling

Quantum state tomography is an elementary tool to fully characterize an unknown quantum state. As the quantum hardware scales up in size, the standard quantum state tomography becomes increasingly challenging due to its exponentially growing complexity. In this work, we propose a scalable solution by considering state tomography as a language modeling task, where the unknown quantum state is treated as an unknown language, the correlation of the quantum state is interpreted as the semantic information specific to this language, and the measurement outcomes are simply the text instances generated from the language. Based on a customized transformer model from language modeling, we demonstrate that our method can accurately reconstruct prototypical pure and mixed quantum states using less samples than state-of-the-art methods. More importantly, our method can reconstruct a class of similar states simultaneously, in comparison with the existing neural network methods that need to train a model for each unknown state.

quant-ph↗

arXiv2022

Quantum Neuronal Sensing of Quantum Many-Body States on a 61-Qubit Programmable Superconducting Processor

Classifying many-body quantum states with distinct properties and phases of matter is one of the most fundamental tasks in quantum many-body physics. However, due to the exponential complexity that emerges from the enormous numbers of interacting particles, classifying large-scale quantum states has been extremely challenging for classical approaches. Here, we propose a new approach called quantum neuronal sensing. Utilizing a 61 qubit superconducting quantum processor, we show that our scheme can efficiently classify two different types of many-body phenomena: namely the ergodic and localized phases of matter. Our quantum neuronal sensing process allows us to extract the necessary information coming from the statistical characteristics of the eigenspectrum to distinguish these phases of matter by measuring only one qubit. Our work demonstrates the feasibility and scalability of quantum neuronal sensing for near-term quantum processors and opens new avenues for exploring quantum many-body phenomena in larger-scale systems.

quant-ph↗

arXiv2022

Sideband Cooling of a Trapped Ion in Strong Sideband Coupling Regime

Conventional theoretical studies on the ground-state laser cooling of a trapped ion have mostly focused on the weak sideband coupling (WSC) regime, where the cooling rate is inverse proportional to the linewidth of the excited state. In a recent work~[New J. Phys. 23, 023018 (2021)], we proposed a theoretical framework to study the ground state cooling of a trapped ion in the strong sideband coupling (SSC) regime, under the assumption of a vanishing carrier transition. Here we extend this analysis to more general situations with nonvanishing carrier transitions, where we show that by properly tuning the coupling lasers a cooling rate proportional to the linewidth can be achieved. Our theoretical predictions closely agree with the corresponding exact solutions in the SSC regime, which provide an important theoretical guidance for sideband cooling experiments.

quant-ph↗

arXiv2022

Quantifying Non-Markovianity in Open Quantum Dynamics

Characterization of non-Markovian open quantum dynamics is both of theoretical and practical relevance. In a seminal work [Phys. Rev. Lett. 120, 040405 (2018)], a necessary and sufficient quantum Markov condition is proposed, with a clear operational interpretation and correspondence with the classical limit. Here we propose two non-Markovianity measures for general open quantum dynamics, which are fully reconciled with the Markovian limit and can be efficiently calculated based on the multi-time quantum measurements of the system. A heuristic algorithm for reconstructing the underlying open quantum dynamics is proposed, whose complexity is directly related to the proposed non-Markovianity measures. The non-Markovianity measures and the reconstruction algorithm are demonstrated with numerical examples, together with a careful reexamination of the non-Markovianity in quantum dephasing dynamics.

quant-ph↗

arXiv2022

Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer

Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.

quant-ph↗