Multivariate continuous problems are widely encountered in physics, chemistry, finance and in computational sciences. Unfortunately, interesting real world multivariate continuous problems can almost never be solved analytically. As a result, they are typically solved numerically and therefore approximately. In this thesis we deal with the approximate solution of multivariate problems. The complexity of such problems in the classical setting has been extensively studied in the literature. On the other hand the quantum computational model presents a promising alternative for dealing with multivariate problems. The idea of using quantum mechanics to simulate quantum physics was initially proposed by Feynman in 1982. Its potential was demonstrated by Shor's integer factorization algorithm, which exponentially improves the cost of the best classical algorithm known. In the first part of this thesis we study the tractability of multivariate problems in the worst and average case settings using the real number model with oracles. We derive necessary and sufficient conditions for weak tractability for linear multivariate tensor product problems in those settings. More specifically, we initially study necessary and sufficient conditions for weak tractability on linear multivariate tensor product problems in the worst case setting under the absolute error criterion. The complexity of such problems depends on the rate of decay of the squares of the singular values of the solution operator for the univariate problem. We show a condition on the singular values that is sufficient for weak tractability. The same condition is known to be necessary for weak tractability. Then, we study linear multivariate tensor product problems in the average case setting under the absolute error criterion. The complexity of such problems depends on the rate of decay of the eigenvalues of the covariance operator of the induced measure of the one dimensional problem. We derive a necessary and sufficient condition on the eigenvalues for such problems to be weakly tractable but not polynomially tractable. In the second part of this thesis we study quantum algorithms for certain eigenvalue problems and the implementation and design of quantum circuits for a modification of the quantum NAND evaluation algorithm on k-ary trees, where k is a constant. First, we study quantum algorithms for the estimation of the ground state energy of the multivariate time-independent Schrodinger equation corresponding to a multiparticle system in a box. The dimension d of the problem depends linearly to the number of particles of the system. We design a quantum algorithm that approximates the lowest eigenvalue with relative error ε for a non-negative potential V, where V as well as its first order partial derivatives are continuous and uniformly bounded by one. The algorithm requires a number of quantum operations that depends polynomially on the inverse of the accuracy and linearly on the number of the particles of the system. We note that the cost of any classical deterministic algorithm grows exponentially in the number of particles. Thus we have an exponential speedup with respect to the dimension of the problem d, when compared to the classical deterministic case. We extend our results to convex non-negative potentials V, where V as well as its first order partial derivatives are continuous and uniformly bounded by constants C and C' respectively. The algorithm solves the eigenvalue problem for a sequence of convex potentials in order to obtain its final result. More specifically, the quantum algorithm estimates the ground state energy with relative error ε a number of quantum operations that depends polynomially on the inverse of the accuracy, the uniform bound C on the potential and the dimension d of the problem. In addition, we present a modification of the algorithm that produces a quantum state which approximates the ground state eigenvector of the discretized Hamiltonian within Δ. This algorithm requires a number of quantum operations that depends pollynomially on the inverse of ε, the inverse of Δ, the uniform bound C on the potential and the dimension d of the problem. Finally, we consider the algorithm by Ambainis et.al. that evaluates balanced binary NAND formulas. We design a quantum circuit that implements a modification of the algorithm for k-ary trees, where k is a constant. Furthermore, we design another quantum circuit that consists exclusively of Clifford and T gates. This circuit approximates the previous one with error ε using the Solovay-Kitaev algorithm.
Multivariate continuous problems are widely encountered in physics, chemistry, finance and in computational sciences. Unfortunately, interesting real world multivariate continuous problems can almost never be solved analytically. As a result, they are typically solved numerically and therefore approximately. In this thesis we deal with the approximate solution of multivariate problems. The complexity of such problems in the classical setting has been extensively studied in the literature. On the other hand the quantum computational model presents a promising alternative for dealing with multivariate problems. The idea of using quantum mechanics to simulate quantum physics was initially proposed by Feynman in 1982. Its potential was demonstrated by Shor's integer factorization algorithm, which exponentially improves the cost of the best classical algorithm known. In the first part of this thesis we study the tractability of multivariate problems in the worst and average case settings using the real number model with oracles. We derive necessary and sufficient conditions for weak tractability for linear multivariate tensor product problems in those settings. More specifically, we initially study necessary and sufficient conditions for weak tractability on linear multivariate tensor product problems in the worst case setting under the absolute error criterion. The complexity of such problems depends on the rate of decay of the squares of the singular values of the solution operator for the univariate problem. We show a condition on the singular values that is sufficient for weak tractability. The same condition is known to be necessary for weak tractability. Then, we study linear multivariate tensor product problems in the average case setting under the absolute error criterion. The complexity of such problems depends on the rate of decay of the eigenvalues of the covariance operator of the induced measure of the one dimensional problem. We derive a necessary and sufficient condition on the eigenvalues for such problems to be weakly tractable but not polynomially tractable. In the second part of this thesis we study quantum algorithms for certain eigenvalue problems and the implementation and design of quantum circuits for a modification of the quantum NAND evaluation algorithm on k-ary trees, where k is a constant. First, we study quantum algorithms for the estimation of the ground state energy of the multivariate time-independent Schrodinger equation corresponding to a multiparticle system in a box. The dimension d of the problem depends linearly to the number of particles of the system. We design a quantum algorithm that approximates the lowest eigenvalue with relative error ε for a non-negative potential V, where V as well as its first order partial derivatives are continuous and uniformly bounded by one. The algorithm requires a number of quantum operations that depends polynomially on the inverse of the accuracy and linearly on the number of the particles of the system. We note that the cost of any classical deterministic algorithm grows exponentially in the number of particles. Thus we have an exponential speedup with respect to the dimension of the problem d, when compared to the classical deterministic case. We extend our results to convex non-negative potentials V, where V as well as its first order partial derivatives are continuous and uniformly bounded by constants C and C' respectively. The algorithm solves the eigenvalue problem for a sequence of convex potentials in order to obtain its final result. More specifically, the quantum algorithm estimates the ground state energy with relative error ε a number of quantum operations that depends polynomially on the inverse of the accuracy, the uniform bound C on the potential and the dimension d of the problem. In addition, we present a modification of the algorithm that produces a quantum state which approximates the ground state eigenvector of the discretized Hamiltonian within Δ. This algorithm requires a number of quantum operations that depends pollynomially on the inverse of ε, the inverse of Δ, the uniform bound C on the potential and the dimension d of the problem. Finally, we consider the algorithm by Ambainis et.al. that evaluates balanced binary NAND formulas. We design a quantum circuit that implements a modification of the algorithm for k-ary trees, where k is a constant. Furthermore, we design another quantum circuit that consists exclusively of Clifford and T gates. This circuit approximates the previous one with error ε using the Solovay-Kitaev algorithm.
Quantum computing has attracted a lot of attention in different research fields, such as mathematics, physics and computer science. Quantum algorithms can solve certain problems significantly faster than classical algorithms. There are many numerical problems, especially those arising from quantum systems, which are notoriously difficult to solve using classical computers, since the computational time required often scales exponentially with the size of the problem. However, quantum computers have the potential to solve these problems efficiently, which is also one of the founding ideas of the field of quantum computing. In this thesis, we explore five computational problems, designing innovative quantum algorithms and studying their computational complexity. First, we design an adiabatic quantum algorithm based on the Berry phases for the counting problem. For the running time, it is not as good as the optimal algorithm in the quantum circuit model, but better than the classical random algorithm. Moreover, since the Berry phase is a purely geometric feature, the result should be robust to decoherence and resilient to certain kinds of noise. Since the counting problem is the foundation of many other numerical problems, such as high-dimensional integration and path integration, our adiabatic algorithms can be directly generalized to these kinds of problems. In addition, we study the quantum PAC learning model, offering an improved lower bound on the query complexity. The lower bound is very close to the best lower bound on query complexity known for the classical PAC learning model. We also study the algorithms and the cost of simulating a system evolving under a given Hamiltonian. We consider high order splitting methods that are particularly applicable in quantum simulation and obtain bounds on the number of exponentials required. Moreover, we derive the optimal order of convergence given the required error bound. We compare our complexity estimates to previously known ones and show the resulting speedup. Furthermore, we consider randomized algorithms for Hamiltonian simulation. The evolution is simulated by a product of exponentials in a random sequence and random evolution times. Hence the final state of the system is approximated by a mixed quantum state. We provide a scheme to bound the error of the final quantum state in a randomized algorithm, and obtain randomized algorithms which have the same efficiency as certain deterministic algorithms but which are simpler to implement. We also apply Hamiltonian simulation in estimating the ground state energy of a multiparticle system, which is also known as the multivariate Sturm-Liouville eigenvalue problem. Since the cost of this problem grows exponentially with the number of particles using deterministic classical algorithms, it suffers from the curse of dimensionality. Quantum computers can vanquish the curse, and we exhibit a quantum algorithm whose total cost are linear in the number of particles.
We develop Multivariate Quantum Signal Processing for designing matrix-valued transformations of multiple noncommuting nonnormal block-encoded matrices. Our framework equips quantum transducers with the analytic structure of multiport Infinite-Impulse-Response (IIR) filters and establishes a transfer-function methodology for designing quantum query algorithms. Efficiently computable analytic bounds that hold uniformly across the oracle promise yield efficient quantum circuits with logarithmic error dependence and near-unity success probability, paralleling the approximation-theoretic guarantees of univariate QSP/QSVT. We provide a complete characterization of achievable transfer functions and a principled library of analytic IIR components. Our modular designs greatly improve or resolve the per-oracle query complexity of open multi-oracle problems: (1) Hamiltonian simulation under H=∑jHj with weighted quasinorm cost ≈t⟨λ,C⟩1/2+O(∥C∥1log(1/ε)) for block-encoding normalizations λ and costs C; (2) sparse simulation with optimal time--norm Θ(d∥H∥1→2t) and additive error dependence; (3) solving linear systems and (4) differential equations under minimal matrix assumptions with optimal weighted state-preparation and multi-term cost; (5) ground-state preparation and energy estimation; (6) generalized eigenvalue problems. We apply these to exactly simulate downfolded Hamiltonians with leading cost t⟨λeff,Ceff⟩1/2 further reduced by fractional dynamic correlation energy contributions from coarse-grained Hamiltonians, and show similar classical-data-input-reduction results for multiscale graph classification via Kron reduction. We also show the online generalization with anisotropic Kalman filtering of streaming quantum data.
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.
Current classical simulations of physical phenomena face many limitations, particularly when dealing with complex systems such as turbulent fluids, plasmas or strongly correlated quantum materials. These simulations often struggle with high computational costs, limited scalability across multiple dimensions and time scales, and difficulties in capturing inherently non-linear or chaotic behaviors. Even with access to powerful high performance computing (HPC) resources, accurately resolving fine-scale dynamics or long time evolutions remains a significant challenge. The development of novel numerical methods is therefore essential for both academic research and industrial applications. Quantum computers emerge as novel numerical tools for studying such systems and solving the partial differential equations that model them. Thanks to the superposition and entanglement properties of qubits, digital computations can be performed in novel ways, offering promising theoretical speedups for certain problems. In this context, this thesis contributes to the development and understanding of quantum algorithms, ranging from the design of quantum circuits to the numerical solutions of partial and ordinary differential equations. First, efficient quantum circuits are presented for the implementation of crucial routines that are prevalent in quantum algorithms (multi-controlled operations, quantum state preparation, diagonal operations), and for a novel routine: the quantum Laplace transform. These routines limited the efficiency of quantum algorithms due to generic implementations that required complexities scaling exponentially with the number of qubits. Now, these tasks can be performed with tailored quantum circuits that leverage the structure of the physical problems. In the second part, quantum numerical schemes are introduced to address anisotropic transport equations and non-linear Hamiltonian ODEs. These schemes are composed of three steps (initialization, evolution, and measurement) and are based on high-ordered finite-difference and product formula approximations, also known as Trotterization. Efficient protocols to measure quantities of interest are presented, and a novel numerical analysis based on the vector norm instead of the generic operator norm is introduced, proving that the number of time-steps can be reduced by a factor that scales exponentially with the number of qubits while reaching similar accuracy. Additionally, non-linear Madelung transforms are studied to solve fluid equations on quantum computers. The various results of this thesis are illustrated with classical simulations of the quantum algorithms and simulations on real quantum hardware. This work lays the foundations for the practical simulations of classical physical systems on both current noisy-intermediate-scale quantum devices and future fault-tolerant quantum computers.
This dissertation is concerned with a variety of problems in quantum computing and the spectral theory of quantum-mechanical channels and Hamiltonians. We begin with the problem of quantum gate synthesis. The challenge is to find a fixed, finite set S of quantum gates such that, given a quantum circuit component U acting on n qubits and target precision ε, there is a short, efficiently computable composition of gates from S that approximates U to precision ε. This problem has already led to a rich literature in the case n=1 with deep connections to modern number theory. In this dissertation we present the state-of-the-art algorithm for a single qubit, achieving length 7 log (1/ε). The techniques used include the lattice structure of certain dense subgroups of PU(2) and Lenstra's algorithm for integer programming in convex domains. The next topic considered is scientific computing algorithms intended to run on a quantum computer. Specifically, we study a framework for computing functions of normal matrices using a quantum computer, with the objective of controlling the ancilla overhead, probability of success, and end precision. This arises as a special case of the multivariate quantum eigenvalue transform, for computing function of multiple commuting Hermitian matrices. The techniques applied include approximation of regular functions by low-degree polynomials and modern quantum primitives like quantum signal processing and linear combinations of unitaries. The third component is a spectral gap comparison result for Davies generators, a class of Lindbladians used for Gibbs state preparation and which are a well-studied example of quantum Markov dynamics, and which contain a canonical classical Markov chain. The main result shows that if the spectrum of the Hamiltonian driving the dynamics is free of long arithmetic progressions, then the spectral gaps of the quantum and classical Markov chains are comparable. Thus, classical techniques may be leveraged to control the behavior of the quantum dynamics. The proof is based on transferring any "off-diagonal" eigenvector of the Davies generator to an observable which commutes with the Hamiltonian and has a comparable Lindbladian Rayleigh quotient. Finally, we study the infimum of the spectrum, or ground state energy, of a discrete Schrödinger operator on the scaled integer grid in n dimensions, parameterized by a nonnegative potential V and a small frequency parameter θ. We relate this ground state energy to that of a corresponding continuous semiclassical Schrödinger operator on the full n-dimensional space with parameter θ, arising from the same choice of potential, and show that these quantities are equal up to vanishing factors depending on the regularity of V. The proofs are elementary and rely on sampling and interpolation to map low-energy functions for the discrete operator on the scaled grid to low-energy functions for the continuous operator on the full space, and vice versa. Coauthors on these works were J. Basso, T. R. Blackman, Y. Borns-Weil, I. Detherage, S. Ganguly, N. Srivastava, T. Saffat, A. Sinclair, and T.-D. Vuong.
Quantum computers were first proposed to perform simulation -- in particular, quantum simulation. The premise is that such computers can simulate quantum dynamics exponentially faster than a classical computer. Some of the early proposals of practical applications of quantum computers come from quantum chemistry. Algorithms for more general systems, described by ordinary and partial differential equations, emerged later on. This thesis grounds on an extensive amount of prior research and proposes a set of improvements as well as new algorithms or algorithmic tools, focusing on applications from quantum chemistry and differential equations.First, we propose a technique relating to finding ground-states for electronic systems via the variational quantum eigensolver. The presented method enables solving the problem on early quantum hardware by a partitioning of the computational problem into smaller problems, using only classical resources to perform the partitioning. Next, the thesis considers simulation problems from chemistry in a more general sense. Following the idea that dynamical simulation of many chemical systems is efficient, whereas preparing ground-states is a `hard' problem, our computational framework leverages simulation routines to prepare molecular states as an input to a computation, relying only on `hard' input states for small problem instances. The preparation relies on dynamical scattering of initial fragments supported by a trap potential, allowing to estimate the success probability for certain bonds. A weak measurement scheme enables preparation of molecular states. Furthermore, this dissertation investigates quantum algorithms for differential equations. More specifically, the the Carleman linearization approach is considered to solve nonlinear differential equations. This entails bounding the Carleman truncation error, re-scaling of the solution to avoid an exponentially vanishing success probability, and discussing higher-order discretization. Moreover, this thesis introduced a penalty-based method to enforce constraints on the solution of differential equations, with inspiration from complex absorbing potentials and the quantum Zeno effect. We bound the approximation errors and embed the penalty method into an efficient quantum algorithm, with computational overhead only logarithmic in the penalty's strength. Efficiency is enabled by an interaction-picture approach with fast-forwardable constraint projections.