Simulating quantum mechanical evolutions in general is difficult on classical computers because the size of the Hilbert space grows exponentially with the number of particles involved in the simulations. However, a quantum computer, which obeys the laws of quantum mechanics, is believed to perform such simulations more efficiently. The time evolution operator, a unitary matrix, of a quantum system acts as a quantum gate changing the state of the system in time. Therefore, any computation on quantum computers can be interpreted as a unitary transformation on quantum state vectors. Generally, quantum gates are sufficiently simple operations so as to avoid difficulty in the physical implementation. The implementation of a general given computation represented by a unitary matrix on quantum computers requires finding an array of elementary quantum gates describing the desired computation. This describes a matrix decomposition problem known as the quantum circuit design problem. In this dissertation, we address the following questions concerning quantum circuit designs: How hard is it to find suitable quantum circuits for a given computation? What are the possible circuit design methods? How do we apply these to simulations of quantum problems, in particular quantum chemistry problems? To answer these questions, we categorize methods for designing quantum circuits as evolutionary algorithms and deterministic methods. We apply our developed group leaders optimization algorithm, an evolutionary algorithm, to find quantum circuits for known quantum algorithms and the simulation of molecular Hamiltonians. Then, we present a deterministic circuit design approach to produce universal circuits, which can be programmable. Moreover, we show how to use these programmable circuit designs within the quantum phase estimation algorithm to find eigenvalues of nonunitary matrices and study resonances in quantum systems. Finally, the quantum phase estimation algorithm is employed to efficiently solve ranking problems: in particular, multiple network alignment is considered to find the similarities between protein-protein interaction networks and molecular networks.
Simulating quantum mechanical evolutions in general is difficult on classical computers because the size of the Hilbert space grows exponentially with the number of particles involved in the simulations. However, a quantum computer, which obeys the laws of quantum mechanics, is believed to perform such simulations more efficiently. The time evolution operator, a unitary matrix, of a quantum system acts as a quantum gate changing the state of the system in time. Therefore, any computation on quantum computers can be interpreted as a unitary transformation on quantum state vectors. Generally, quantum gates are sufficiently simple operations so as to avoid difficulty in the physical implementation. The implementation of a general given computation represented by a unitary matrix on quantum computers requires finding an array of elementary quantum gates describing the desired computation. This describes a matrix decomposition problem known as the quantum circuit design problem. In this dissertation, we address the following questions concerning quantum circuit designs: How hard is it to find suitable quantum circuits for a given computation? What are the possible circuit design methods? How do we apply these to simulations of quantum problems, in particular quantum chemistry problems? To answer these questions, we categorize methods for designing quantum circuits as evolutionary algorithms and deterministic methods. We apply our developed group leaders optimization algorithm, an evolutionary algorithm, to find quantum circuits for known quantum algorithms and the simulation of molecular Hamiltonians. Then, we present a deterministic circuit design approach to produce universal circuits, which can be programmable. Moreover, we show how to use these programmable circuit designs within the quantum phase estimation algorithm to find eigenvalues of nonunitary matrices and study resonances in quantum systems. Finally, the quantum phase estimation algorithm is employed to efficiently solve ranking problems: in particular, multiple network alignment is considered to find the similarities between protein-protein interaction networks and molecular networks.
Unlike fixed designs, programmable circuit designs support an infinite number of operators. The functionality of a programmable circuit can be altered by simply changing the angle values of the rotation gates in the circuit. Here, we present a new quantum circuit design technique resulting in two general programmable circuit schemes. The circuit schemes can be used to simulate any given operator by setting the angle values in the circuit. This provides a fixed circuit design whose angles are determined from the elements of the given matrix-which can be non-unitary-in an efficient way. We also give both the classical and quantum complexity analysis for these circuits and show that the circuits require a few classical computations. For the electronic structure simulation on a quantum computer, one has to perform the following steps: prepare the initial wave function of the system; present the evolution operator U = e(-iHt) for a given atomic and molecular Hamiltonian H in terms of quantum gates array and apply the phase estimation algorithm to find the energy eigenvalues. Thus, in the circuit model of quantum computing for quantum chemistry, a crucial step is presenting the evolution operator for the atomic and molecular Hamiltonians in terms of quantum gate arrays. Since the presented circuit designs are independent from the matrix decomposition techniques and the global optimization processes used to find quantum circuits for a given operator, high accuracy simulations can be done for the unitary propagators of molecular Hamiltonians on quantum computers. As an example, we show how to build the circuit design for the hydrogen molecule.
Constructing appropriate unitary matrix operators for new quantum algorithms and finding the minimum cost gate sequences for the implementation of these unitary operators is of fundamental importance in the field of quantum information and quantum computation. Evolution of quantum circuits faces two major challenges: complex and huge search space and the high costs of simulating quantum circuits on classical computers. Here, we use the group leaders optimization algorithm to decompose a given unitary matrix into a proper-minimum cost quantum gate sequence. We test the method on the known decompositions of Toffoli gate, the amplification step of the Grover search algorithm, the quantum Fourier transform, and the sender part of the quantum teleportation. Using this procedure, we present the circuit designs for the simulation of the unitary propagators of the Hamiltonians for the hydrogen and the water molecules. The approach is general and can be applied to generate the sequence of quantum gates for larger molecular systems.
Constructing appropriate unitary matrix operators for new quantum algorithms and finding the minimum cost gate sequences for the implementation of these unitary operators is of fundamental importance in the field of quantum information and quantum computation. Evolution of quantum circuits faces two major challenges: complex and huge search space and the high costs of simulating quantum circuits on classical computers. Here, we use the group leaders optimization algorithm to decompose a given unitary matrix into a proper-minimum cost quantum gate sequence. We test the method on the known decompositions of Toffoli gate, the amplification step of the Grover search algorithm, the quantum Fourier transform, and the sender part of the quantum teleportation. Using this procedure, we present the circuit designs for the simulation of the unitary propagators of the Hamiltonians for the hydrogen and the water molecules. The approach is general and can be applied to generate the sequence of quantum gates for larger molecular systems.
A quantum computer is expected to solve some problems far faster than today's computers and may be a promising device with low power consumption.This computer is based on the physical theory of quantum mechanics.In the theory of quantum mechanics, quantum states and evolutions of quantum states are represented by vectors in a Hilbert space and unitary operators, respectively.A unitary matrix can then be regarded as an algorithm in the conventional computer.Since it is generally difficult to develop an arbitrary unitary matrix in a quantum system, quantum computation is carried out by combining elementary operations such as one-or two-qubit operations, where a qubit is the smallest unit of information in quantum computation.A unitary matrix is said to be performed effectively if there exists a quantum circuit composed of a polynomial number of elementary gates.Therefore, translating a unitary matrix into an efficient sequence of elementary gates is a fundamental problem in designing quantum circuits.In this dissertation, the problem involved in synthesizing minimal quantum circuits for carrying out any (large) quantum operation is described.The author considers two quantum systems, namely, the two-level quantum system and the d-level quantum system, where d is any integer greater than two.Here, the two-level quantum system can be regarded as a quantum mechanical analogue of conventional computation, and the d-level quantum system can be regarded as a quantum mechanical analogue of conventional multilevel logic.
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we study the application of quantum computers to computational problems in science and engineering, and to combinatorial optimization problems. We outline the results below. Algorithms for scientific computing require modules, i.e., building blocks, implementing elementary numerical functions that have well-controlled numerical error, are uniformly scalable and reversible, and that can be implemented efficiently. We derive quantum algorithms and circuits for computing square roots, logarithms, and arbitrary fractional powers, and derive worst-case error and cost bounds. We describe a modular approach to quantum algorithm design as a first step towards numerical standards and mathematical libraries for quantum scientific computing. A fundamental but computationally hard problem in physics is to solve the time-independent Schrödinger equation. This is accomplished by computing the eigenvalues of the corresponding Hamiltonian operator. The eigenvalues describe the different energy levels of a system. The cost of classical deterministic algorithms computing these eigenvalues grows exponentially with the number of system degrees of freedom. The number of degrees of freedom is typically proportional to the number of particles in a physical system. We show an efficient quantum algorithm for approximating a constant number of low-order eigenvalues of a Hamiltonian using a perturbation approach. We apply this algorithm to a special case of the Schrödinger equation and show that our algorithm succeeds with high probability, and has cost that scales polynomially with the number of degrees of freedom and the reciprocal of the desired accuracy. This improves and extends earlier results on quantum algorithms for estimating the ground state energy. We consider the simulation of quantum mechanical systems on a quantum computer. We show a novel divide and conquer approach for Hamiltonian simulation. Using the Hamiltonian structure, we can obtain faster simulation algorithms. Considering a sum of Hamiltonians we split them into groups, simulate each group separately, and combine the partial results. Simulation is customized to take advantage of the properties of each group, and hence yield refined bounds to the overall simulation cost. We illustrate our results using the electronic structure problem of quantum chemistry, where we obtain significantly improved cost estimates under mild assumptions. We turn to combinatorial optimization problems. An important open question is whether quantum computers provide advantages for the approximation of classically hard combinatorial problems. A promising recently proposed approach of Farhi et al. is the Quantum Approximate Optimization Algorithm (QAOA). We study the application of QAOA to the Maximum Cut problem, and derive analytic performance bounds for the lowest circuit-depth realization, for both general and special classes of graphs. Along the way, we develop a general procedure for analyzing the performance of QAOA for other problems, and show an example demonstrating the difficulty of obtaining similar results for greater depth. We show a generalization of QAOA and its application to wider classes of combinatorial optimization problems, in particular, problems with feasibility constraints. We introduce the Quantum Alternating Operator Ansatz, which utilizes more general unitary operators than the original QAOA proposal. Our framework facilitates low-resource implementations for many applications which may be particularly suitable for early quantum computers. We specify design criteria, and develop a set of results and tools for mapping diverse problems to explicit quantum circuits. We derive constructions for several important prototypical problems including Maximum Independent Set, Graph Coloring, and the Traveling Salesman problem, and show appealing resource cost estimates for their implementations.
Quantum computing is an emerging technology that has the potential to change the perspectives and applications of computing in general. A wide range of applications are enabled: from faster algorithmic solutions of classically still difficult problems to theoretically more secure communication protocols. A quantum computer uses the quantum mechanical effects of particles or particle-like systems, and a major similarity between quantum and classical computers consists of both being abstracted as information processing machines. Whereas a classical computer operates on classical digital information, the quantum computer processes quantum information, which shares similarities with analog signals. One of the central differences between the two types of information is that classical information is more fault-tolerant when compared to its quantum counterpart. Faults are the result of the quantum systems being interfered by external noise, but during the last decades quantum error correction codes (QECC) were proposed as methods to reduce the effect of noise. Reliable quantum circuits are the result of designing circuits that operate directly on encoded quantum information, but the circuit’s reliability is also increased by supplemental redundancies, such as sub-circuit repetitions. Reliable quantum circuits have not been widely used, and one of the major obstacles is their vast associated resource overhead, but recent quantum computing architectures show promising scalabilities. Consequently the number of particles used for computing can be more easily increased, and that the classical control hardware (inherent for quantum computation) is also more reliable. Reliable quantum circuits haev been investigated for almost as long as general quantum computing, but their limited adoption (until recently) has not generated enough interest into their systematic design. The continuously increasing practical relevance of reliability motivates the present thesis to investigate some of the first answers to questions related to the background and the methods forming a reliable quantum circuit design stack. The specifics of quantum circuits are analysed from two perspectives: their probabilistic behaviour and their topological properties when a particular class of QECCs are used. The quantum phenomena, such as entanglement and superposition, are the computational resources used for designing quantum circuits. The discrete nature of classical information is missing for quantum information. An arbitrary quantum system can be in an infinite number of states, which are linear combinations of an exponential number of basis states. Any nontrivial linear combination of more than one basis states is called a state superposition. The effect of superpositions becomes evident when the state of the system is inferred (measured), as measurements are probabilistic with respect to their output: a nontrivial state superposition will collapse to one of the component basis states, and the measurement result is known exactly only after the measurement. A quantum system is, in general, composed from identical subsystems, meaning that a quantum computer (the complete system) operates on multiple similar particles (subsystems). Entanglement expresses the impossibility of separating the state of the subsystems from the state of the complete system: the nontrivial interactions between the subsystems result into a single indivisible state. Entanglement is an additional source of probabilistic behaviour: by measuring the state of a subsystem, the states of the unmeasured subsystems will probabilistically collapse to states from a well defined set of possible states. Superposition and entanglement are the building blocks of quantum information teleportation protocols, which in turn are used in state-of-the-art fault-tolerant quantum computing architectures. Information teleportation implies that the state of a subsystem is moved to a second subsystem without copying any information during the process. The probabilistic approach towards the design of quantum circuits is initiated by the extension of classical test and diagnosis methods. Quantum circuits are modelled similarly to classical circuits by defining gate-lists, and missing quantum gates are modelled by the single missing gate fault. The probabilistic approaches towards quantum circuits are facilitated by comparing these to stochastic circuits, which are a particular type of classical digital circuits. Stochastic circuits can be considered an emulation of analogue computing using digital components. A first proposed design method, based on the direct comparison, is the simulation of quantum circuits using stochastic circuits by mapping each quantum gate to a stochastic computing sub-circuit. The resulting stochastic circuit is compiled and simulated on FPGAs. The obtained results are encouraging and illustrate the capabilities of the proposed simulation technique. However, the exponential number of possible quantum basis states was translated into an exponential number of stochastic computing elements. A second contribution of the thesis is the proposal of test and diagnosis methods for both stochastic and quantum circuits. Existing verification (tomographic) methods of quantum circuits were targeting the reconstruction of the gate-lists. The repeated execution of the quantum circuit was followed by different but specific measurement at the circuit outputs. The similarities between stochastic and quantum circuits motivated the proposal of test and diagnosis methods that use a restricted set of measurement types, which minimise the number of circuit executions. The obtained simulation results show that the proposed validation methods improve the feasibility of quantum circuit tomography for small and medium size circuits. A third contribution of the thesis is the algorithmic formalisation of a problem encountered in teleportation-based quantum computing architectures. The teleportation results are probabilistic and require corrections represented as quantum gates from a particular set. However, there are known commutation properties of these gates with the gates used in the circuit. The corrections are not applied as dynamic gate insertions (during the circuit’s execution) into the gate-lists, but their effect is tracked through the circuit, and the corrections are applied only at circuit outputs. The simulation results show that the algorithmic solution is applicable for very large quantum circuits. Topological quantum computing (TQC) is based on a class of fault-tolerant quantum circuits that use the surface code as the underlying QECC. Quantum information is encoded in lattice-like structures and error protection is enabled by the topological properties of the lattice. The 3D structure of the lattice allows TQC computations to be visualised similarly to knot diagrams. Logical information is abstracted as strands and strand interactions (braids) represent logical quantum gates. Therefore, TQC circuits are abstracted using a geometrical description, which allows circuit input-output transformations (correlations) to be represented as geometric sub-structures. TQC design methods were not investigated prior to this work, and the thesis introduces the topological computational model by first analysing the necessary concepts. The proposed TQC design stack follows a top-down approach: an arbitrary quantum circuit is decomposed into the TQC supported gate set; the resulting circuit is mapped to a lattice of appropriate dimensions; relevant resulting topological properties are extracted and expressed using graphs and Boolean formulas. Both circuit representations are novel and applicable to TQC circuit synthesis and validation. Moreover, the Boolean formalism is broadened into a formal mechanism for proving circuit correctness. The thesis introduces TQC circuit synthesis, which is based on a novel logical gate geometric description, whose formal correctness is demonstrated. Two synthesis methods are designed, and both use a general planar representation of the circuit. Initial simulation results demonstrate the practicality and performance of the methods. An additional group of proposed design methods solves the problem of automatic correlation construction. The methods use validity criteria which were introduced and analysed beforehand in the thesis. Input-output correlations existing in the circuit are inferred using both the graph and the Boolean representation. The thesis extends the TQC state-of-the-art by recognising the importance of correlations in the validation process: correlation construction is used as a sub-routine for TQC circuit validation. The presented cross-layer validation procedure is useful when investigating both the QECC and the circuit, while a second proposed method is QECC-independent. Both methods are scalable and applicable even to very large circuits. The thesis completes with the analysis of TQC circuit identities, where the developed Boolean formalism is used. The proofs of former known circuit identities were either missing or complex, and the presented approach reduces the length of the proofs and represents a first step towards standardising them. A new identity is developed and detailed during the process of illustrating the known circuit identities. Reliable quantum circuits are a necessity for quantum computing to become reality, and specialised design methods are required to support the quest for scalable quantum computers. This thesis used a twofold approach towards this target: firstly by focusing on the probabilistic behaviour of quantum circuits, and secondly by considering the requirements of a promising quantum computing architecture, namely TQC. Both approaches resulted in a set of design methods enabling the investigation of reliable quantum circuits. The thesis contributes with the proposal of a new quantum simulation technique, no