arXiv subjects

Michael Streif

Publications and source records attributed to Michael Streif.

31 records · Page 2Linked to original sources

arXiv2022

Interaction Energies on Noisy Intermediate-Scale Quantum Computers

The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we present a quantum extended random-phase approximation (ERPA) treatment of the SAPT second-order induction and dispersion terms, including exchange counterparts. Together with previous work on first-order terms, this provides a recipe for complete SAPT(VQE) interaction energies up to second order. The SAPT interaction energy terms are computed as first-level observables with no subtraction of monomer energies invoked, and the only quantum observations needed are the the VQE one- and two-particle density matrices. We find empirically that SAPT(VQE) can provide accurate interaction energies even with coarsely optimized, low circuit depth wavefunctions from the quantum computer, simulated through ideal statevectors. The errors on the total interaction energy are orders of magnitude lower than the corresponding VQE total energy errors of the monomer wavefunctions.

quant-ph↗

arXiv2021

Efficient quantum computation of molecular forces and other energy gradients

While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular properties can be expressed an energy derivative, including molecular forces, which are essential for applications such as molecular dynamics simulations. Here, we introduce new quantum algorithms for computing molecular energy derivatives with significantly lower complexity than prior methods. Under cost models appropriate for noisy-intermediate scale quantum devices we demonstrate how low rank factorizations and other tomography schemes can be optimized for energy derivative calculations. We perform numerics revealing that our techniques reduce the number of circuit repetitions required by many orders of magnitude for even modest systems. In the context of fault-tolerant algorithms, we develop new methods of estimating energy derivatives with Heisenberg limited scaling incorporating state-of-the-art techniques for block encoding fermionic operators. Our results suggest that the calculation of forces on a single nucleus may be of similar cost to estimating energies of chemical systems, but that further developments are needed for quantum computers to meaningfully assist with molecular dynamics simulations.

quant-ph↗

arXiv2021

Multi-car paint shop optimization with quantum annealing

We present a generalization of the binary paint shop problem (BPSP) to tackle an automotive industry application, the multi-car paint shop (MCPS) problem. The objective of the optimization is to minimize the number of color switches between cars in a paint shop queue during manufacturing, a known NP-hard problem. We distinguish between different sub-classes of paint shop problems, and show how to formulate the basic MCPS problem as an Ising model. The problem instances used in this study are generated using real-world data from a factory in Wolfsburg, Germany. We compare the performance of the D-Wave 2000Q and Advantage quantum processors to other classical solvers and a hybrid quantum-classical algorithm offered by D-Wave Systems. We observe that the quantum processors are well-suited for smaller problems, and the hybrid algorithm for intermediate sizes. However, we find that the performance of these algorithms quickly approaches that of a simple greedy algorithm in the large size limit.

quant-ph↗

arXiv2021

Towards the Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers

We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From the one- and two-particle reduced density matrices of the monomer wavefunctions obtained by the variational quantum eigensolver (VQE), we compute SAPT contributions to the interaction energy [SAPT(VQE)]. At first order, this energy yields the electrostatic and exchange contributions for non-covalently bound systems. We empirically find from ideal statevector simulations that the SAPT(VQE) interaction energy components display orders of magnitude lower absolute errors than the corresponding VQE total energies. Therefore, even with coarsely optimized low-depth VQE wavefunctions, we still obtain sub kcal/mol accuracy in the SAPT interaction energies. In SAPT(VQE), the quantum requirements, such as qubit count and circuit depth, are lowered by performing computations on the separate molecular systems. Furthermore, active spaces allow for large systems containing thousands of orbitals to be reduced to a small enough orbital set to perform the quantum portions of the computations. We benchmark SAPT(VQE) (with the VQE component simulated by ideal state-vector simulators) against a handful of small multi-reference dimer systems and the iron center containing human cancer-relevant protein lysine-specific demethylase 5 (KDM5A).

quant-ph↗

arXiv2021

TensorFlow Quantum: A Software Framework for Quantum Machine Learning

We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of hybrid quantum-classical models for classical or quantum data. This framework offers high-level abstractions for the design and training of both discriminative and generative quantum models under TensorFlow and supports high-performance quantum circuit simulators. We provide an overview of the software architecture and building blocks through several examples and review the theory of hybrid quantum-classical neural networks. We illustrate TFQ functionalities via several basic applications including supervised learning for quantum classification, quantum control, simulating noisy quantum circuits, and quantum approximate optimization. Moreover, we demonstrate how one can apply TFQ to tackle advanced quantum learning tasks including meta-learning, layerwise learning, Hamiltonian learning, sampling thermal states, variational quantum eigensolvers, classification of quantum phase transitions, generative adversarial networks, and reinforcement learning. We hope this framework provides the necessary tools for the quantum computing and machine learning research communities to explore models of both natural and artificial quantum systems, and ultimately discover new quantum algorithms which could potentially yield a quantum advantage.

quant-ph↗

arXiv2021

Output statistics of quantum annealers with disorder

We demonstrate that the output statistics of a quantum annealing protocol run on D-Wave 2000Q can be explained by static disorder garnishing an otherwise ideal device hardware. A Boltzmann-like distribution over distinct output states emerges with increasing problem size, and significantly reduces the chances for a correct identification of the sought-after optimal solutions.

quant-ph↗

arXiv2021

Quantum Approximate Optimization of Non-Planar Graph Problems on a Planar Superconducting Processor

We demonstrate the application of the Google Sycamore superconducting qubit quantum processor to combinatorial optimization problems with the quantum approximate optimization algorithm (QAOA). Like past QAOA experiments, we study performance for problems defined on the (planar) connectivity graph of our hardware; however, we also apply the QAOA to the Sherrington-Kirkpatrick model and MaxCut, both high dimensional graph problems for which the QAOA requires significant compilation. Experimental scans of the QAOA energy landscape show good agreement with theory across even the largest instances studied (23 qubits) and we are able to perform variational optimization successfully. For problems defined on our hardware graph we obtain an approximation ratio that is independent of problem size and observe, for the first time, that performance increases with circuit depth. For problems requiring compilation, performance decreases with problem size but still provides an advantage over random guessing for circuits involving several thousand gates. This behavior highlights the challenge of using near-term quantum computers to optimize problems on graphs differing from hardware connectivity. As these graphs are more representative of real world instances, our results advocate for more emphasis on such problems in the developing tradition of using the QAOA as a holistic, device-level benchmark of quantum processors.

quant-ph↗

arXiv2020

Quantum algorithms with local particle number conservation: noise effects and error correction

Quantum circuits with local particle number conservation (LPNC) restrict the quantum computation to a subspace of the Hilbert space of the qubit register. In a noiseless or fault-tolerant quantum computation, such quantities are preserved. In the presence of noise, however, the evolution's symmetry could be broken and non-valid states could be sampled at the end of the computation. On the other hand, the restriction to a subspace in the ideal case suggest the possibility of more resource efficient error mitigation techniques for circuits preserving symmetries that are not possible for general circuits. Here, we analyze the probability of staying in such symmetry-preserved subspaces under noise, providing an exact formula for local depolarizing noise. We apply our findings to benchmark, under depolarizing noise, the symmetry robustness of XY-QAOA, which has local particle number conserving symmetries, and is a special case of the Quantum Alternating Operator Ansatz. We also analyze the influence of the choice of encoding the problem on the symmetry robustness of the algorithm and discuss a simple adaption of the bit flip code to correct for symmetry-breaking errors with reduced resources.

quant-ph↗

arXiv2020

Forbidden subspaces for level-1 QAOA and IQP circuits

We present a thorough investigation of problems that can be solved exactly with the level-1 Quantum Approximate Optimization Algorithm (QAOA). To this end we implicitly define a class of problem Hamiltonians that employed as phase separator in a level-1 QAOA circuit provide unit overlap with a target subspace spanned by a set of computational basis states. For one-dimensional target subspaces we identify instances within the implicitly defined class of Hamiltonians for which Quantum Annealing (QA) and Simulated Annealing (SA) have an exponentially small probability to find the solution. Consequently, our results define a first demarcation line between QAOA, QA and SA, and highlight the fundamental differences between an interference-based search heuristic such as QAOA and heuristics that are based on thermal and quantum fluctuations like SA and QA respectively. Moreover, for two-dimensional solution subspaces we are able to show that the depth of the QAOA circuit grows linearly with the Hamming distance between the two target states. We further show that there are no genuine solutions for target subspaces of dimension higher than $2$ and smaller than $2^n$. We also transfer these results to Instantaneous Quantum Polynomial (IQP) circuits.

quant-ph↗

arXiv2019

Training the Quantum Approximate Optimization Algorithm without access to a Quantum Processing Unit

In this paper, we eliminate the classical outer learning loop of the Quantum Approximate Optimization Algorithm (QAOA) and present a strategy to find good parameters for QAOA based on topological arguments of the problem graph and tensor network techniques. Starting from the observation of the concentration of control parameters of QAOA, we find a way to classically infer parameters which scales polynomially in the number of qubits and exponentially with the depth of the circuit. Using this strategy, the quantum processing unit (QPU) is only needed to infer the final state of QAOA. This method paves the way for a variation-free version of QAOA and makes QAOA more practical for applications on NISQ devices. Moreover, we show the applicability of our method beyond the scope of QAOA, in improving schedules for quantum annealing.

quant-ph↗

arXiv2019

Solving Quantum Chemistry Problems with a D-Wave Quantum Annealer

Quantum annealing devices have been subject to various analyses in order to classify their usefulness for practical applications. While it has been successfully proven that such systems can in general be used for solving combinatorial optimization problems, they have not been used to solve chemistry applications. In this paper we apply a mapping, put forward by Xia et al. (The Journal of Physical Chemistry B 122.13 (2017): 3384-3395.), from a quantum chemistry Hamiltonian to an Ising spin glass formulation and find the ground state energy with a quantum annealer. Additionally we investigate the scaling in terms of needed physical qubits on a quantum annealer with limited connectivity. To the best of our knowledge, this is the first experimental study of quantum chemistry problems on quantum annealing devices. We find that current quantum annealing technologies result in an exponential scaling for such inherently quantum problems and that new couplers are necessary to make quantum annealers attractive for quantum chemistry.

quant-ph↗

arXiv2019

Comparison of QAOA with Quantum and Simulated Annealing

We present a comparison between the Quantum Approximate Optimization Algorithm (QAOA) and two widely studied competing methods, Quantum Annealing (QA) and Simulated Annealing (SA). To achieve this, we define a class of optimization problems with respect to their spectral properties which are exactly solvable with QAOA. In this class, we identify instances for which QA and SA have an exponentially small probability to find the solution. Consequently, our results define a first demarcation line between QAOA, Simulated Annealing and Quantum Annealing, and highlight the fundamental differences between an interference-based search heuristic such as QAOA and heuristics that are based on thermal and quantum fluctuations like SA and QA respectively.

quant-ph↗

arXiv2016

Measuring correlations of cold atom systems using multiple quantum probes

We present a non-destructive method to probe a complex quantum system using multiple impurity atoms as quantum probes. Our protocol provides access to different equilibrium properties of the system by changing its coupling to the probes. In particular, we show that measurements with two probes reveal the system's non-local two-point density correlations, for probe-system contact interactions. We illustrate our findings with analytic and numerical calculations for the Bose-Hubbard model in the weakly and strongly-interacting regimes, under conditions relevant to ongoing experiments in cold atom systems.

quant-ph↗