Solving the time-dependent Schrödinger equation is an important application area for quantum algorithms. We consider Schrödinger's equation in the semi-classical regime. Here the solutions exhibit strong multiple-scale behavior due to a small parameter ℏ , in the sense that the dynamics of the quantum states and the induced observables can occur on different spatial and temporal scales. Such a Schrödinger equation finds many applications, including in Born-Oppenheimer molecular dynamics and Ehrenfest dynamics. This paper considers quantum analogues of pseudo-spectral (PS) methods on classical computers. Estimates on the gate counts in terms of ℏ and the precision ε are obtained. It is found that the number of required qubits, m , scales only logarithmically with respect to ℏ . When the solution has bounded derivatives up to order ℓ , the symmetric Trotting method has gate complexity O ( ( ε ℏ ) − 1 2 p o l y l o g ( ε − 3 2 ℓ ℏ − 1 − 1 2 ℓ ) ) , provided that the diagonal unitary operators in the pseudo-spectral methods can be implemented with p o l y ( m ) operations. When physical observables are the desired outcomes, however, the step size in the time integration can be chosen independently of ℏ . The gate complexity in this case is reduced to O ( ε − 1 2 p o l y l o g ( ε − 3 2 ℓ ℏ − 1 ) ) , with ℓ again indicating the smoothness of the solution.
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d -dimensional Schrödinger equation with η particles can be simulated with gate complexity O~(ηdFpoly(log(g′/ϵ))) , where ϵ is the discretization error, g′ controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g′ from poly(g′/ϵ) to poly(log(g′/ϵ)) and polynomially improves the dependence on T and d , while maintaining best known performance with respect to η . For the case of Coulomb interactions, we give an algorithm using η3(d+η)Tpoly(log(ηdTg′/(Δϵ)))/Δ one- and two-qubit gates, and another using η3(4d)d/2Tpoly(log(ηdTg′/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.
We consider computational methods for simulating the dynamics of molecular systems governed by the time-dependent Schrödinger equation. Solving the Schrödinger equation numerically poses a challenge due to its often highly oscillatory solutions, and to the exponential growth of work and memory with the number of particles in the system. Two different classes of problems are studied: the dynamics of the nuclei in a molecule and the dynamics of an electron in orbit around a nucleus. For the first class of problems we present new computational methods which exploit the relation between quantum and classical dynamics in order to make the computations more efficient. For the second class of problems, the lack of regularity in the solution poses a computational challenge. Using knowledge of the non-smooth features of the solution we construct a new method with two orders higher accuracy than what is achieved by direct application of a difference stencil.
Abstract. Partial differential equation (PDE) models with multiple temporal/spatial scales are prevalent in several disciplines such as physics, engineering, and many others. These models are of great practical importance but notoriously difficult to solve due to prohibitively small mesh and time step sizes limited by the scaling parameter and CFL condition. Another challenge in scientific computing could come from curse-of-dimensionality. In this paper, we aim to provide a quantum algorithm, based on either direct approximations of the original PDEs or their homogenized models, for prototypical multiscale problems inPDEs, including elliptic, parabolic, and hyperbolic PDEs. To achieve this, we will lift these problems to higher dimensions and leverage the recently developed Schrödingerization based quantum simulation algorithms to efficiently reduce the computational cost of the resulting high-dimensional and multiscale problems. We will examine the error contributions arising from discretization, homogenization, and relaxation, and analyze and compare the complexities of these algorithms in order to identify the best algorithms in terms of complexities for different equations in different regimes.
In quantum chemistry, the "electronic structure problem" refers to the process of numerically solving Schrodinger's equation for a given molecular system. These calculations rank among the most CPU-intensive computations that are performed nowadays, yet they are also crucial to the design of new drugs and materials. The idea behind quantum simulation of quantum chemistry is that a quantum computer could perform such calculations in a manner that is exponentially more efficient than what a classical computer could accomplish. In fact, quantum simulation is quite possibly the application most naturally suited to a quantum computer. In this work we introduce novel algorithms for the simulation of quantum chemistry, algorithms that are exponentially more precise than previous algorithms in the literature. Previous algorithms are based on the Trotter-Suzuki decomposition and scale like the inverse of the desired precision, while our algorithms represent the first practical application of the recently developed truncated Taylor series approach, and they achieve scaling that is logarithmic in the inverse of the precision. We explore algorithms for both second-quantized and first-quantized encodings of the chemistry Hamiltonian, where the second-quantized encoding requires
mathcalO(N) qubits for an
N spin-orbital system, and the highly compressed first-quantized encoding requires
mathcalO(eta) qubits, where
eta<<N is the number of electrons in the system. We first introduce a second-quantized algorithm that uses pre-computed molecular integrals, resulting in a gate count that scales like
widetildecalO(N8t). Next we introduce algorithms that compute molecular integrals on the fly by carefully discretizing these integrals. Indeed, figuring out how to evaluate the integrals in an efficient manner is one of the main challenges of applying the truncated Taylor series approach to the chemistry problem: the complexity of a general quantum algorithm is traditionally formulated in terms of the number of queries made to an oracle whose assumption we just assume, but in this case, we actually construct the oracle for our specific problem. The evaluation of the oracle itself requires evaluating molecular integrals, which adds additional complexity to an algorithm. We find that the gate count of the second-quantized on-the-fly algorithm scales like
widetildecalO(N5t). We also find that the first-quantized on-the-fly algorithm, which uses the configuration interaction (CI) matrix representation of the Hamiltonian, requires at most
widetildecalO(eta2N3t) gates. In general, the discovery of exponentially more precise algorithms will allow for the simulation of larger molecular systems than was previously possible under Trotter-based methods. In addition, the results here can be generalized to the simulation of other fermionic systems beyond the electronic structure problem.
We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in non-relativistic regimes efficiently. However, only some studies have attempted to simulate relativistic dynamics due to its theoretical and computational difficulty. By leveraging the convergence of discrete-time quantum walks to the Dirac equation, we develop a quantum spectral method that approximates smooth solutions with exponential convergence. This mitigates errors in implementing potential functions and reduces the overall gate complexity that depends on errors. We demonstrate that our approach does not require additional operations compared to the asymptotic gate complexity of non-relativistic real-space algorithms. Our findings indicate that simulating relativistic dynamics is achievable with quantum computers and can provide insights into relativistic quantum physics and chemistry.
Quantum algorithms for Hamiltonian simulation and linear differential equations more generally have provided promising exponential speed-ups over classical computers on a set of problems with high real-world interest. However, extending this to a nonlinear problem has proven challenging, with exponential lower bounds having been demonstrated for the time scaling. We provide a quantum algorithm matching these bounds. Specifically, we find that for a non-linear differential equation of the form d|u⟩dt=A|u⟩+B|u⟩⊗2 for evolution of time T , error tolerance ϵ and c dependent on the strength of the nonlinearity, the number of queries to the differential operators that approaches the scaling of the quantum lower bound of eo(T‖B‖) queries in the limit of strong non-linearity. Finally, we introduce a classical algorithm based on the Euler method allowing comparably scaling to the quantum algorithm in a restricted case, as well as a randomized classical algorithm based on path integration that acts as a true analogue to the quantum algorithm in that it scales comparably to the quantum algorithm in cases where sign problems are absent.