State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry.

Chapter 5 - Quantum Algorithms and Methods

Quantum computers are expected to perform full-configuration interaction calculations with less computational resources compared to classical ones, thanks to the use of quantum phase estimation (QPE) algorithms. However, only a limited number of QPE-based quantum chemical calculations have been reported even for numerical simulations on a classical computer, and the practical workflow for the QPE computation has not yet been established. In this paper, we report the QPE simulations of the electronic ground and the π-π* excited singlet state of benzene and its chloro- and nitro-derivatives as the representative industrially important systems, with the aid of GPGPU acceleration of quantum circuit simulations. We adopted the pseudo-natural orbitals obtained from the MP2 calculation as the basis for the wave function expansion, the CISD calculation within the active space to find the main electronic configurations to be included in the input wave function of the excited state, and the technique to reduce the truncation error of the calculated total energies. The proposed computational workflow is easily applicable to other molecules and can be a standard approach for performing QPE-based quantum chemical calculations of practical molecules.

Low rank approximation in simulations of quantum algorithms

Quantum state preparation is a preliminary step needed by quantum algorithms that require a specific input state. Exact state preparation methods scale exponentially with the number of qubits, making them impractical on noisy intermediate-scale quantum (NISQ) devices. Approximate approaches offer therefore more flexible and scalable alternatives. In this paper, we discuss the Walsh Series Loader (WSL), a recently proposed approximate algorithm for state preparation. In particular, we observe that the paper does not describe how to implement the term of order zero of the operator WSL is based on. While this does not affect the theoretical validity of WSL, it poses obstacles for practitioners aiming to use WSL because, as we show in our experiments, an incorrect implementation leads to states with very poor fidelity. In this paper, we describe how to implement the full quantum circuit required by WSL, including the term of order zero, releasing our source code online, and show that the algorithm works correctly. Finally, we empirically show how, as was theoretically demonstrated in the original article, truncated WSL does not prepare well highly entangled states.

Quantum computing is regarded as the future of computing that hopefully provides exponentially large processing power compared to the conventional digital computing. However, current quantum computers do not have the capability to correct errors caused by environmental noise, so that it is difficult to run useful algorithms that require deep quantum circuits. Therefore, emulation of quantum circuits in digital computers is essential. However, emulation of large quantum circuits requires enormous amount of computations, and leads to a very large processing time. To reduce the processing time, we propose an FPGA emulator with high-bandwidth-memory to emulate quantum Fourier transform (QFT), which is a major part of many quantum algorithms. The proposed FPGA emulator is scalable in terms of both processing speed and the number of qubits, and extendable to multiple FPGAs. We performed QFT emulations up to 30 qubits using two FPGAs. According to the measured results, we have achieved 23.6 ~ 24.5 times speed-up compared to a fully optimized 24-core CPU emulator.

This work contains the analysis of results received after running synthesized quantum circuits for training perceptron neural networks. The training is performed by creating a Grover's algorithm with a custom oracle function. The concept of synthesizing quantum circuits was showcased in the process of generating training circuits for three perceptron topologies, which were designed to test the accuracy of the synthesis process. The test circuits serve to prove that the proposed synthesis approach could be scaled to utilize more complex quantum computing systems and to solve more practical tasks. IBM's 100-qubit cloud quantum simulator was used as the debugging environment. Quantum circuits for described algorithms are generated by the "Naginata" quantum synthesizer, its source code is published and further documented on GitHub along with the code for the provided example algorithms. The article describes the processes behind the algorithm for synthesizing quantum circuits that perform the training process of single-layer perceptrons by finding their weights by filtering all possible input values through a predefined accuracy criterion. Since quantum computing is still in its early development phase, quantum circuits are created mainly by manual placement of logic elements. Implementing quantum algorithms, especially more use-case specific ones, directly on the quantum circuit level could lead to the circuit easily becoming too complex for human comprehension. Quantum Circuit Synthesizer "Naginata" was created to simplify the development and debugging process of quantum algorithms, by adding better clarity to their development process. In our case, better clarity for the development process is achieved by composing functions for commonly used operations performed in the implemented quantum algorithm. The programmer could now implement the quantum algorithm as a set of functions, instead of manually creating a circuit from single logic elements. After this, the synthesizer would handle the task of creating the data for placing logic elements on the circuit. This enables an opportunity of implementing quantum algorithms with higher-level commands. In the scope of this work, parametrically generated generic blocks for frequently used operations such as: the adder, multiplier and digital comparator were created and utilized to form the training circuits. The test results, proved that with the help of the proposed quantum synthesizer, these compositions could be used efficiently as building blocks for implementing quantum algorithms. And by visually comparing sizes of both code and circuit representations of the synthesized circuits, to the code examples used to synthesize these circuits, it is determined that the proposed approach for implementing quantum circuits greatly simplifies the processes of development and debugging a quantum algorithm.

There is no unique way to encode a quantum algorithm into a quantum circuit. With limited qubit counts, connectivities, and coherence times, circuit optimization is essential to make the best use of quantum devices produced over a next decade. We introduce two separate ideas for circuit optimization and combine them in a multi-tiered quantum circuit optimization protocol called AQCEL. The first ingredient is a technique to recognize repeated patterns of quantum gates, opening up the possibility of future hardware optimization. The second ingredient is an approach to reduce circuit complexity by identifying zero- or low-amplitude computational basis states and redundant gates. As a demonstration, AQCEL is deployed on an iterative and effcient quantum algorithm designed to model final state radiation in high energy physics. For this algorithm, our optimization scheme brings a significant reduction in the gate count without losing any accuracy compared to the original circuit. Additionally, we have investigated whether this can be demonstrated on a quantum computer using polynomial resources. Our technique is generic and can be useful for a wide variety of quantum algorithms.

With the advancement of quantum computing, verifying the correctness of the quantum circuits becomes critical while developing new quantum algorithms. Constrained by the obstacles of building practical quantum computers, quantum circuit simulation has become a feasible approach to develop and verify quantum algorithms. Although there are many quantum simulators available, they either achieve low performance on CPUs, or limited simulation scale (e.g., number of qubits) on GPUs due to limited memory capacity. Therefore, we propose dgQuEST, a novel acceleration method that utilizes hybrid CPU-GPU memory hierarchies for large-scale quantum circuit simulation across multiple nodes. dgQuEST adopts efficient memory management and communication schemes to leverage the distributed CPU and GPU memories for accelerating large-scale quantum simulation. Our evaluation demonstrates that dgQuEST achieves an average speedup of 403\(\times \) compared to QuEST on quantum circuit simulation with 32 qubits, and scales to quantum circuit simulation with 35 qubits on two GPU nodes, far beyond the state-of-the-art implementation HyQuas can support.KeywordsQuantum simulationDistributed GPU accelerationMemory and communication optimization

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While Clifford operations are relatively easy to implement in fault-tolerant quantum computers, continuous rotation gates remain a significant bottleneck in typical quantum algorithms. In this work, we ask the question: “What is the most efficient approach for implementing continuous rotations in a surface code architecture?” Several techniques have been developed to reduce the T-count or T-depth of rotations, such as Hamming weight phasing and catalyst towers. However, these methods often require additional a number of ancilla qubits, and thus the ultimate cost function one needs to optimise against should rather be the total runtime or the total space required for performing a rotation. We explicitly construct surface code layouts for catalyst towers in two practical application examples in the context of option pricing: (a) implementing a phase oracle circuit, which is a ubiquitous subroutine in many quantum algorithms, and (b) state preparation using a variational quantum circuit. Our analysis shows that, at small and medium code distances, catalyst towers not only reduce the runtime but can also decrease the total spacetime volume of rotations. However, at large code distances, conventional Clifford+T synthesis may prove more efficient. Additionally, we note that our conclusions are sensitive to specific application scenarios and the choices of various parameters. Nevertheless, catalyst towers may be particularly advantageous for early fault-tolerant quantum applications, where low and medium code distances are assumed and a spacetime tradeoff is needed to reduce the runtime of individual circuit runs, such as in scenarios involving high circuit repetition counts.

Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like Hartree-Fock. Even if a nontrivial state is prepared, strong correlations render ground-state overlap inadequate for quality assessment. In this work, we address the initial state preparation problem with an end-to-end algorithm that and the quality of initial states, accomplishing the latter with a new metric—the energy distribution. To be able to prepare more complicated initial states, we introduce an implementation technique for states in the form of a sum of Slater determinants that exhibits significantly better scaling than all prior approaches. We also propose low-precision quantum phase estimation (QPE) for further state quality refinement. The complete algorithm is capable of generating high-quality states for energy estimation, and is shown in select cases to lower the overall estimation cost by several orders of magnitude when compared with the best single product state ansatz. More broadly, the energy distribution picture suggests that the goal of QPE should be reinterpreted as generating improvements compared to the energy of the initial state and other classical estimates: such an improvement can still be achieved even if QPE does not project directly onto the ground state. Finally, we show how the energy distribution can help in identifying potential quantum advantage. Published by the American Physical Society 2024

State preparation and block-encoding are essential subroutines in quantum computing. The former provides basic encoding of quantum states, while the latter transforms classical data into a matrix representation within a quantum circuit. Some quantum advantages are built on the assumption that the subroutine– block encoding has been compiled in the quantum circuit, and this derives a problem of how to efficiently compile a block encoding. The resource trade-offs of block encoding, such as circuit size, subnormalization factor, compilation complexity (both time and space), and robustness against errors are central to its efficiency. In this work, the Binary Tree Block-Encoding (BITBLE) protocol is introduced, which optimizes these trade-offs. For a classical matrix in C<sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2n× 2n</sup>, our approach reduces the compilation time to <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">O</i>(n2<sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2n</sup>) using n ancilla qubits, achieving superior resource trade-offs compared to existing methods. Numerical experiments further reveal that the approach outlined in BITBLE enhances compilation efficiency, resource scalability, and robustness against single-qubit gate errors in various standard data encoding tasks. Moreover, all algorithms are available as open-source.

Quantum computers have proven to be effective in simulating many quantum systems. Simulating nuclear processes and state preparation poses significant challenges, even for traditional supercomputers. This study demonstrates the feasibility of a complete simulation of a nuclear transition, including the preparation of both ground and first excited states. To tackle the complexity of strong interactions between two and three nucleons, the states are modeled on the tritium nucleus. Both the initial and final states are represented using quantum circuits with variational quantum algorithms and inductive biases. Describing the spin‐isospin states requires four qubits, and a parameterized quantum circuit that exploits a total of 16 parameters is initialized. The estimated energy has a relative error of 2% for the ground state and 10% for the first excited state of the system. The simulation estimates the transition probability between the two states as a function of the dipole polarization angle. This work marks a first step toward leveraging digital quantum computers to simulate nuclear physics.

This introduction to quantum computing from a classical programmer's perspective is meant for students and practitioners alike. More than 50 quantum techniques and algorithms are explained with mathematical derivations and code for simulation, using an open-source code base in Python and C++. New material throughout this fully revised and expanded second edition includes new chapters on Quantum Machine Learning, State Preparation, and Similarity Tests. Coverage includes algorithms exploiting entanglement, black-box algorithms, the quantum Fourier transform, phase estimation, quantum walks, and foundational QML algorithms. Readers will find detailed, easy-to-follow derivations and implementations of Shor's algorithm, Grover's algorithm, SAT3, graph coloring, the Solovay-Kitaev algorithm, Moettoenen's algorithm, quantum mean, median, and minimum finding, Deutsch's algorithm, Bernstein-Vazirani, quantum teleportation and superdense coding, the CHSH game, and, from QML, the HHL algorithm, Euclidean distance, and PCA. The book also discusses productivity issues like quantum noise, error correction, quantum programming languages, compilers, and techniques for transpilation.

This chapter reviews the general problems and the high-level operation of the major quantum algorithms. It describes some of the quantum algorithms in more detail. These algorithms include: Deutsch algorithm, Deutsch–Jozsa algorithm, Simon's algorithm, Shor's algorithm, quantum phase estimation algorithm, Grover's Quantum Search Algorithm (QSA), Boyer–Brassard–Høyer–Tapp QSA, Dürr–Høyer QSA, quantum counting algorithm, quantum heuristic algorithm, quantum genetic algorithm, Harrow–Hassidim–Lloyd algorithm, quantum mean algorithm, and quantum weighted sum algorithm. The chapter provides more physical insights into some of the algorithms. Quantum computation is based on quantum interference, which is a dynamical process that allows one to evolve initial quantum states (inputs) into final states (outputs) by modifying intermediate multi-particle superpositions in some prescribed way. The chapter illustrates how interference patterns lead to computational problems that are well suited to quantum computations, by presenting the first such problem that was proposed by David Deutsch.