While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum states on a lattice in real space. In particular, the present algorithm is able to prepare general pure and mixed many-particle states of any number of particles. It relies on a procedure for converting from a second-quantized state to its first-quantized counterpart. The algorithm is efficient in that it operates in time that is polynomial in all the essential descriptors of the system, the number of particles, the resolution of the lattice, and the inverse of the maximum final error. This scaling holds under the assumption that the wave function to be prepared is bounded or its indefinite integral is known and that the Fock operator of the system is efficiently simulatable.
While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum states on a lattice in real space. In particular, the present algorithm is able to prepare general pure and mixed many-particle states of any number of particles. It relies on a procedure for converting from a second-quantized state to its first-quantized counterpart. The algorithm is efficient in that it operates in time that is polynomial in all the essential descriptors of the system, the number of particles, the resolution of the lattice, and the inverse of the maximum final error. This scaling holds under the assumption that the wave function to be prepared is bounded or its indefinite integral is known and that the Fock operator of the system is efficiently simulatable.
While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum states on a lattice in real space. In particular, the present algorithm is able to prepare general pure and mixed many-particle states of any number of particles. It relies on a procedure for converting from a second-quantized state to its first-quantized counterpart. The algorithm is efficient in that it operates in time that is polynomial in all the essential descriptors of the system, the number of particles, the resolution of the lattice, and the inverse of the maximum final error. This scaling holds under the assumption that the wave function to be prepared is bounded or its indefinite integral is known and that the Fock operator of the system is efficiently simulatable.
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane-wave representation are especially promising due to their asymptotic efficiency. However, previous proposals for preparing initial states for these simulation algorithms scale poorly with the size of the basis set. We address this shortcoming by showing how to efficiently map states defined in a Gaussian-type orbital basis to a plane-wave basis with a scaling that is logarithmic in the number of plane waves. Our key technical result is a proof that molecular orbitals constructed from Gaussian-type basis functions can be compactly represented in a plane-wave basis using matrix product states. While we expect that other approaches could achieve the same logarithmic scaling with respect to basis-set size, our proposed state-preparation technique is also highly efficient in practice. For example, in a series of numerical experiments on small molecules, we find that our approach allows us to prepare an approximation to the Hartree-Fock state using orders of magnitude fewer non-Clifford gates than a naive approach. By resolving the issue of state preparation, our work allows for the first quantum simulation of molecular systems the end-to-end complexity of which is truly sublinear in the basis-set size.
The simulation of quantum physical systems is expected to be an important application for quantum computers. The work presented in this dissertation aims to improve the resource requirements of quantum computers for solving simulation problems, by providing both novel quantum algorithms and improved implementations of existing ones. I present three main results that cover diverse aspects of simulation including equilibrium physics, the preparation of useful quantum states, and simulations based on classical stochastic processes. The results rely on established quantum algorithms and other recent techniques which I review. My first original contribution is a new quantum algorithm to sample from the thermal Gibbs state of quantum Hamiltonians. The complexity of this algorithm has an exponentially improved dependence on precision compared to an earlier quantum algorithm, and also provides polynomial improvements in other parameters. My second contribution is an improved algorithm to implement reflections about the eigenstates of unitary operators and Hamiltonians, an operation that can be used to prepare ground states of many-body Hamiltonians by quantum amplitude amplification. The improved algorithm for implementing reflections significantly reduces the number of ancilla qubits required over earlier implementations. The improvement relies in part on a novel quantum algorithm for efficiently preparing states with Gaussian-like amplitudes, which may have broad applications. I also prove a lower bound for implementing reflections, which shows that our algorithm is almost optimal. My third and final contribution regards quantum algorithms for classical stochastic processes, which are of importance in statistical physics. I present a quantum algorithm that estimates the average running time of a stochastic process, and provides a quadratic speed-up over a comparable classical algorithm.
We propose quantum algorithms for projective ground-state preparation and calculations of the many-body Green's functions directly in frequency domain. The algorithms are based on the linear combination of unitary (LCU) operations and essentially only use quantum resources. To prepare the ground state, we construct the operator exp(−τH^2) using Hubbard-Stratonovich transformation by LCU and apply it on an easy-to-prepare initial state. Our projective state preparation procedure saturates the near-optimal scaling, O(γΔ1logγη1), of other currently known algorithms, in terms of the spectral-gap lower bound Δ, the additive error η in the state vector, and the overlap lower bound γ between the initial state and the exact ground state. It is straightforward to combine our algorithm with spectral-gap amplification technique to achieve quadratically improved scaling O(1/Δ) for ground-state preparation of frustration-free Hamiltonians, which we demonstrate with numerical results of the q-deformed XXZ chain. To compute the Green's functions, including the single-particle and other response functions, we act on the prepared ground state with the retarded resolvent operator R(ω+iΓ;H^) in the LCU form derived from the Fourier-Laplace integral transform (FIT). Our resolvent algorithm has O(Γ21logΓε1) complexity scaling for the frequency resolution Γ of the response functions and the targeted error ε, while classical algorithms for FIT usually have polynomial scaling over the error ε. To illustrate the complexity scaling of our algorithms, we provide numerical results for their application to the paradigmatic Fermi-Hubbard model on a one-dimensional lattice with different numbers of sites.
The study of quantum computations that can be simulated efficiently classically is of interest for numerous reasons. On a fundamental level, such an investigation sheds light on the intrinsic computational power that is harnessed in quantum mechanics as compared to classical physics. More practically, understanding which quantum computations do not offer any speed-ups over classical computation provides insights in where (not) to look for novel quantum algorithmic primitives. On the other hand, classical simulation of many-body systems is a challenging task, as the dimension of the Hilbert space scales with the number of particles. Therefore, to understand the properties of the systems, suitable approximation methods need to be employed. The lectures will be divided into two parts. In the first part we discuss classical simulation of quantum computation from several perspectives. We review a number of well-known examples of classically simulatable quantum computations, such as the Gottesman-Knill theorem, matchgate simulation and tensor contraction methods. We further discuss simulation methods that are centred on classical sampling methods (‘weak simulation’), and illustrate how these techniques outperform methods that rely on the exact computation of measurement probabilities (‘strong simulation’). The second part focuses on "Entanglement and variational wavefunctions in quantum many body physics". We review the idea of entanglement in quantum many-body systems and how it helps us to understand the success of numerical renormalization group methods. In particular we will discuss a few variational wave-function based methods for simulating strongly correlated quantum systems, which include (1) matrix product states (2) multiscale entanglement renormalization ansatz (3) projected entangled pair states and (4) continuous matrix product states for quantum field theories.
Answering whether quantum computers can efficiently simulate quantum field theories has both theoretical and practical motivation. From the theoretical point of view, it answers the question of whether a hypothetical computer that utilizes quantum field theory would be more powerful than other quantum computers. From the practical point of view, when reliable quantum computers are eventually built, these algorithms can help us better understand the underlying physics that govern our world. In the best known quantum algorithms for simulating quantum field theories, the time scaling is dominated by initial state preparation. In this paper, we exclusively focus on state preparation and present a heuristic algorithm that can prepare the vacuum of fermionic systems in more general cases and more efficiently than previous methods. With our method, state preparation is no longer the bottleneck, as its runtime has the same asymptotic scaling with the desired precision as the remainder of the simulation algorithm. We numerically demonstrate the effectiveness of our proposed method for the 1+1 dimensional Gross-Neveu model.