Efficient Algorithms for Universal Quantum Simulation

A universal quantum simulator would enable efficient simulation of quantum dynamics by implementing quantum-simulation algorithms on a quantum computer. Specifically the quantum simulator would efficiently generate qubit-string states that closely approximate physical states obtained from a broad class of dynamical evolutions. I provide an overview of theoretical research into universal quantum simulators and the strategies for minimizing computational space and time costs. Applications to simulating many-body quantum simulation and solving linear equations are discussed

Asymptotically Optimal Quantum Circuits for d-level Systems

As a qubit is a two-level quantum system whose state space is spanned by |0>, |1>, so a qudit is a d-level quantum system whose state space is spanned by |0>,...,|d-1>. Quantum computation has stimulated much recent interest in algorithms factoring unitary evolutions of an n-qubit state space into component two-particle unitary evolutions. In the absence of symmetry, Shende, Markov and Bullock use Sard's theorem to prove that at least C 4^n two-qubit unitary evolutions are required, while Vartiainen, Moettoenen, and Salomaa (VMS) use the QR matrix factorization and Gray codes in an optimal order construction involving two-particle evolutions. In this work, we note that Sard's theorem demands C d^{2n} two-qudit unitary evolutions to construct a generic (symmetry-less) n-qudit evolution. However, the VMS result applied to virtual-qubits only recovers optimal order in the case that d is a power of two. We further construct a QR decomposition for d-multi-level quantum logics, proving a sharp asymptotic of Theta(d^{2n}) two-qudit gates and thus closing the complexity question for all d-level systems (d finite.) Gray codes are not required, and the optimal Theta(d^{2n}) asymptotic also applies to gate libraries where two-qudit interactions are restricted by a choice of certain architectures.Comment: 18 pages, 5 figures (very detailed.) MatLab files for factoring qudit unitary into gates in MATLAB directory of source arxiv format. v2: minor change

Scalable electronic structure methods to solve the Kohn-Sham equation

From the single hydrogen to proteins in the hundreds of thousands of kilodaltons, scientists can use the electronic structure of interacting atoms to predict their material properties. Knowing the material properties through solving the electronic structure problem, would allow for the controlled prediction and corresponding design of materials. The Kohn-Sham equations, based on density functional theory, transform a many-body problem impossible to solve for anything but the smallest molecules, into a practical problem which can be used to predict material properties. Although KSDFT scales as the cube of the number of electrons in the system, there are additional well documented approximations to further reduce the number of electrons, such as the pseudopotential method. The incoming exascale era will lead to unavoidable challenges in solving the Kohn-Sham equations. These challenges include communication and hardware considerations. Old paradigms, epitomized by repeated series of globally forced synchronization points, will give way to new breeds of algorithms to maximizing scaling performance while maintaining portability. This thesis focuses on the solution to Kohn-Sham DFT in real space at scale. Key to this effort is a parallel treatment of numerical elements involving the Rayleigh-Ritz method. At minimum, the Rayleigh-Ritz projection requires a number of distributed matrix vector operations equal to the number of electrons solved for in a system. Furthermore, the projection requires that number, squared and then halved, of dot products. The memory cost for such an algorithm also grows very large quickly, and explicit intelligent management is not an option. I demonstrate the computational requirements for the various steps in solving for the electronic structure problem for both large and small molecular systems. This thesis also discusses opportunities in real space Kohn-Sham DFT to further utilize floating point optimized hardware the with higher order stencils.Chemical Engineerin

Computer Aided Verification

This open access two-volume set LNCS 13371 and 13372 constitutes the refereed proceedings of the 34rd International Conference on Computer Aided Verification, CAV 2022, which was held in Haifa, Israel, in August 2022. The 40 full papers presented together with 9 tool papers and 2 case studies were carefully reviewed and selected from 209 submissions. The papers were organized in the following topical sections: Part I: Invited papers; formal methods for probabilistic programs; formal methods for neural networks; software Verification and model checking; hyperproperties and security; formal methods for hardware, cyber-physical, and hybrid systems. Part II: Probabilistic techniques; automata and logic; deductive verification and decision procedures; machine learning; synthesis and concurrency. This is an open access book

A Parallel Tensor Network Contraction Algorithm and Its Applications in Quantum Computation

Tensors are a natural generalization of matrices, and tensor networks are a natural generalization of matrix products. Despite the simple definition of tensor networks, they are versatile enough to represent many different kinds of "products" that arise in various theoretical and practical problems. In particular, the powerful computational model of quantum computation can be defined almost entirely in terms of matrix products and tensor products, both of which are special cases of tensor networks. As such, (classical) algorithms for evaluating tensor networks have profound importance in the study of quantum computation. In this thesis, we design and implement a parallel algorithm for tensor network contraction. In addition to finding efficient contraction orders for a tensor network, we also dynamically slice it into multiple sub-tasks with lower space and time costs, in order to evaluate the tensor network in parallel. We refer to such an evaluation strategy as a contraction scheme for the tensor network. In addition, we introduce a local optimization procedure that improves the efficiency of the contraction schemes we find. We also investigate the applications of our parallel tensor network contraction algorithm in quantum computation. The most ready application is the simulation of random quantum supremacy circuits, where we benchmark our algorithm to demonstrate its advantage over other similar tensor network based simulators. Other applications we found include evaluating the energy function of a Quantum Approximate Optimization Algorithm (QAOA), and simulating surface codes under a realistic error model with crosstalk.PHDComputer Science & EngineeringUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/163098/1/fangzh_1.pd

Quantum Chemistry in the Age of Quantum Computing

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging complexity landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry such as the electronic structure of molecules. In the past two decades significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This article is an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing, and quantum computing researchers who would like to explore applications in quantum chemistry