Abstract Richard Feynman famously asserted that in order to simulate a quantum mechanical system, a computer itself operating on the principles of quantum mechanics would be required. In this chapter, we see that gate-based quantum computers indeed fulfil this vision for many quantum systems of interest. From the perspective of scientific computing, this is perhaps the most important and natural application of quantum computing, and three approaches have emerged as most eminent: Trotterisation, using a linear combination of unitaries to simulate a truncated Taylor series; and quantum signal processing (the analysis of which is deferred to the later chapter on the closely-related quantum singular value transformation). The ground state energy problem is also introduced as one of the most important real-world applications of Hamiltonian simulation – for example in quantum chemistry and condensed matter physics. The variational quantum eigensolver is also briefly discussed as a near-term algorithm for the ground state energy problem.
Abstract Richard Feynman famously asserted that in order to simulate a quantum mechanical system, a computer itself operating on the principles of quantum mechanics would be required. In this chapter, we see that gate-based quantum computers indeed fulfil this vision for many quantum systems of interest. From the perspective of scientific computing, this is perhaps the most important and natural application of quantum computing, and three approaches have emerged as most eminent: Trotterisation, using a linear combination of unitaries to simulate a truncated Taylor series; and quantum signal processing (the analysis of which is deferred to the later chapter on the closely-related quantum singular value transformation). The ground state energy problem is also introduced as one of the most important real-world applications of Hamiltonian simulation – for example in quantum chemistry and condensed matter physics. The variational quantum eigensolver is also briefly discussed as a near-term algorithm for the ground state energy problem.
Abstract In this chapter, we present quantum algorithms to approximate Hamiltonian eigenstates. We start discussing the quantum phase estimation algorithms, an important subroutine that allows us to approximate eigenpairs of a Hamiltonian operator given an initial guess and a quantum circuit implementing the time evolution operator. We then present the adiabatic state preparation, a technique to transform the ground state of a Hamiltonian into the ground state of another Hamiltonian. We describe two important heuristic methods, the quantum approximate optimization algorithm, and the variational quantum eigensolver. The second part of the chapter discusses concrete applications in the field of quantum chemistry. After introducing the Born-Oppenheimer Hamiltonian in second quantization and the Hartree-Fock method, we illustrate how a chemical problem can be mapped onto a quantum computer. We conclude the chapter with the simulation of the hydrogen molecule in a minimal basis with the iterative phase estimation algorithm.
Abstract This chapter presents some quantum algorithms to simulate the dynamics of a quantum system, one of the most important applications of a quantum computer. We introduce the conditions for efficient simulation of Hamiltonian dynamics. We then present some Trotterization methods, in which the time evolution operator is approximated as a product of terms, each of which can be implemented by a quantum circuit at polynomial cost. We show high-order decompositions and illustrate the use of a Trotterization method to simulate sparse Hamiltonians. We discuss the Taylor series method and the qubitization method. The latter achieves optimal cost in simulation time and target accuracy. We conclude the chapter with a proof that simulating Hamiltonian dynamics is BQP-complete
With quantum computers on the horizon, it is essential to understand what problems they can be used to solve. One potential application is simulating quantum systems, in particular, systems with many interacting electrons. However, there is a disparity between the computational resources required to study these problems and the capabilities of modern experimental quantum devices. In this thesis, we make progress toward closing this gap by reducing the cost of quantum simulation of quantum chemistry on a number of fronts. In the first half, we develop three improved quantum simulation algorithms by approximating time evolution under the Hamiltonian using a truncated Taylor series rather than the Trotter-Suzuki decomposition. We do this first for the molecular electronic structure Hamiltonian in two representations, obtaining asymptotic improvements in terms of both the number of orbitals and the required precision. We also apply the truncated Taylor series paradigm to quantum simulation in real space, where we consider simulation of general wave functions discretized on a uniform grid. In the second half, by working with Hamiltonians tailored specifically to quantum algorithms, we demonstrate that Trotter steps of the electronic structure Hamiltonian can be simulated in exactly N depth and with only linear connectivity, where N is the number of spin-orbitals. This resolves the problem of non-locality in fermion-to-qubit mappings, and has wide-ranging applications for variational and phase estimation-based quantum simulation of quantum chemistry. We further study this algorithm on an error-corrected quantum computer using the surface code. Benchmarking it alongside other product formula approaches, we show that quantum simulation of scientifically important instances of the electronic structure problem that are classically intractable can be performed with only a few hundred thousand physical qubits and fewer than one billion costly fault-tolerant gates. Finally, we study the effect of using randomized Hamiltonians in iterative phase estimation, and how this allows us to reduce the costs of simulation as well as to exploit knowledge of the ground state in how we design our simulation algorithm.
Abstract Quantum simulation is a rapidly advancing field poised to revolutionize our understanding of complex quantum systems by harnessing the unique capabilities of quantum computers. In this review, we present a concise overview of key developments in quantum simulation algorithms, with a focus on time-independent digital Hamiltonian simulation of quantum dynamics. We review seminal methods—from traditional Trotter formulas to techniques such as truncated Taylor series combined with the linear combination of unitaries, and quantum signal processing. Additionally, we examine error analyses and recent innovations that enhance the efficiency and accuracy of quantum simulations.
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics. Here, we propose a full quantum eigensolver (FQE) algorithm to calculate the molecular ground energies and electronic structures using quantum gradient descent. Compared to existing classical-quantum hybrid methods such as variational quantum eigensolver (VQE), our method removes the classical optimizer and performs all the calculations on a quantum computer with faster convergence. The gradient descent iteration depth has a favorable complexity that is logarithmically dependent on the system size and inverse of the precision. Moreover, the FQE can be further simplified by exploiting a perturbation theory for the calculations of intermediate matrix elements and obtaining results with a precision that satisfies the requirement of chemistry application. The full quantum eigensolver can be implemented on a near-term quantum computer. With the rapid development of quantum computing hardware, the FQE provides an efficient and powerful tool to solve quantum chemistry problems.
These notes begin in Chapter 1 with a review of linear algebra and the postulates of quantum mechanics, leading to an explanation of single- and multi-qubit gates. Chapter 2 explores the challenge of constructing arbitrary quantum states from given initial states, and introduces circuits for building oracles. Chapter 3 presents foundational algorithms such as entanglement creation, quantum teleportation, Deutsch-Jozsa, Bernstein-Vazirani, and Simon's algorithm. Chapters 4 and 5 cover algorithms based on the quantum Fourier transform, including phase estimation, period finding, factoring, and logarithm computation. These chapters also include complexity analysis and detailed quantum circuits suitable for implementation in code. Chapter 6 introduces Grover's algorithm for quantum search and amplitude amplification, including its realization via Hamiltonian simulation and a method for derandomization. Chapter 7 discusses basic techniques for Hamiltonian simulation, such as Lie-Trotter decomposition, sparse Hamiltonians, and the linear combination of unitaries. It also provides example circuits for simulating Hamiltonians expressed as linear combinations of Pauli operators. Chapter 8 introduces variational quantum algorithms, and Chapter 9 presents an algorithm for simulating fermionic many-particle systems, with an emphasis on molecular Hamiltonians. It also outlines the key transformations needed to map a molecular Hamiltonian to a form suitable for simulation on a quantum computer.