Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum measurement whereby classical data is extracted and utilized. In fact, many of the modern hybrid-classical approaches are essentially quantum measurements of states with short quantum circuit descriptions. Here, we compare and examine three methods of extracting the time-dependent one-particle probability density from a quantum simulation: direct $Z$-measurement, Bayesian phase estimation and harmonic inversion. We have tested these methods in the context of the potential inversion problem of time-dependent density functional theory. Our test results suggest that direct measurement is the preferable method. We also highlight areas where the other two methods may be useful and report on tests using Rigetti's quantum device. This study provides a starting point for imminent applications of quantum computing.
Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum measurement whereby classical data is extracted and utilized. In fact, many of the modern hybrid-classical approaches are essentially quantum measurements of states with short quantum circuit descriptions. Here, we compare and examine three methods of extracting the time-dependent one-particle probability density from a quantum simulation: direct Z-measurement, Bayesian phase estimation and harmonic inversion. We have tested these methods in the context of the potential inversion problem of time-dependent density functional theory. Our test results suggest that direct measurement is the preferable method. We also highlight areas where the other two methods may be useful and report on tests using Rigetti's quantum device. This study provides a starting point for imminent applications of quantum computing.
Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum measurement whereby classical data is extracted and utilized. In fact, many of the modern hybrid-classical approaches are essentially quantum measurements of states with short quantum circuit descriptions. Here, we compare and examine three methods of extracting the time-dependent one-particle probability density from a quantum simulation: direct Z-measurement, Bayesian phase estimation, and harmonic inversion. We have tested these methods in the context of the potential inversion problem of time-dependent density functional theory. Our test results suggest that direct measurement is the preferable method. We also highlight areas where the other two methods may be useful and report on tests using Rigetti's quantum virtual device. This study provides a starting point for imminent applications of quantum computing.
Simulating the dynamics of complex quantum systems is a central application of quantum devices. Here we propose leveraging the power of measurements to simulate short-time quantum dynamics of physically prepared quantum states in classical postprocessing using a truncated Taylor series approach. While limited to short simulation times, our hybrid quantum-classical method is equipped with rigorous error bounds. It is extendable to estimate low-order Taylor approximations of smooth time-dependent functions of tractable linear combinations of measurable operators. These insights can be made use of in the context of Hamiltonian learning and device verification, short-time imaginary-time evolution, or the application of intractable operations to subuniversal quantum simulators in classical postprocessing.
This thesis investigates three distinct facets of the theory of quantum information. The first two, quantum state estimation and quantum process estimation, are closely related and deal with the question of how to estimate the classical parameters in a quantum mechanical model. The third attempts to bring quantum theory as close as possible to classical theory through the formalism of quasi-probability. \n \nBuilding a large scale quantum information processor is a significant challenge. First, we require an accurate characterization of the dynamics experienced by the device to allow for the application of error correcting codes and other tools for implementing useful quantum algorithms. The necessary scaling of computational resources needed to characterize a quantum system as a function of the number of subsystems is by now a well studied problem (the scaling is generally exponential). However, irrespective of the computational resources necessary to just write-down a classical description of a quantum state, we can ask about the experimental resources necessary to obtain data (measurement complexity) and the computational resources necessary to generate such a characterization (estimation complexity). These problems are studied here and approached from two directions. \n \nThe first problem we address is that of quantum state estimation. We apply high-level decision theoretic principles (applied in classical problems such as, for example, universal data compression) to the estimation of a qubit state. We prove that quantum states are more difficult to estimate than their classical counterparts by finding optimal estimation strategies. These strategies, requiring the solution to a difficult optimization problem, are difficult to implement in practise. Fortunately, we find estimation algorithms which come close to optimal but require far fewer resources to compute. Finally, we provide a classical analog of this quantum mechanical problem which reproduces, and gives intuitive explanations for, many of its features, such as why adaptive tomography can quadratically reduce its difficulty. \n \nThe second method for practical characterization of quantum devices takes is applied to the problem of quantum process estimation. This differs from the above analysis in two ways: (1) we apply strong restrictions on knowledge of various estimation and control parameters (the former making the problem easier, the latter making it harder); and (2) we consider the problem of designing future experiments based on the outcomes of past experiments. We show in test cases that adaptive protocols can exponentially outperform their off-line counterparts. Moreover, we adapt machine learning algorithms to the problem which bring these experimental design methodologies to realm of experimental feasibility. \n \nIn the final chapter we move away from estimation problems to show formally that a classical representation of quantum theory is not tenable. This intuitive conclusion is formally borne out through the connection to quasi-probability -- where it is equivalent to the necessity of negative probability in all such representations of quantum theory. In particular, we generalize previous no-go theorems to arbitrary classical representations of quantum systems of arbitrary dimension. We also discuss recent progress in the program to identify quantum resources for subtheories of quantum theory and operational restrictions motivated by quantum computation.
Quantum computing has become a potential way to solve complex problems that conventional computers can’t handle, especially those involving strongly correlated quantum systems. Classical simulation of these systems becomes exponentially more challenging as the number of interacting particles rises, resulting in significant computational and memory limitations. As a result, classical computational approaches are unable to handle many significant physical and chemical systems, including molecular structures, biological molecules, and quantum materials. Quantum computers operate using the same quantum mechanical principles as these systems. Consequently, they provide a natural framework for exploring large Hilbert spaces and capturing complex quantum correlations. This thesis begins by discussing the fundamental principles of quantum mechanics that are applicable to computation, such as qubits, superposition, and entanglement. The construction of quantum circuits is discussed after a discussion of basic quantum gates and their matrix representations. These ideas are the foundation of quantum algorithms and offer the essential framework for comprehending the modeling and manipulation of complicated quantum states using quantum hardware. Building on this foundation, the thesis focuses on Variational Quantum Algorithms (VQAs), which offer a feasible hybrid quantum-classical approach to optimizing near-term quantum devices. In VQAs, a parameterized quantum circuit is used to approximate the ground-state energy of the quantum system. A classical optimizer then iteratively updates the variational parameters to minimize a cost function, usually the expectation value of the system’s Hamiltonian. A thorough analysis of the function of gradient-based optimization is conducted, encompassing the parameter-shift rule that is employed to calculate precise energy derivatives. The discussion is expanded to include major applications such as the Quantum Approximate Optimization Algorithm and developing approaches to quantum machine learning, emphasizing the importance of efficient and accurate gradient evaluation. A major challenge in the real-world application of VQAs is the high resource cost of gradient estimation using conventional direct measurement techniques. These techniques require repeated projective measurements and several executions of parameter-shifted quantum circuits, which lead to significant measurement overhead and deeper circuits. Quantum Non-Demolition Measurement (QNDM) is examined in this thesis as a potential framework for gradient evaluation to get around this limitation. Based on recent theoretical advances, QNDM introduces an ancillary detector qubit that coherently stores gradient information within its phase. Derivatives can then be estimated indirectly through detector measurements. This allows gradient information to be extracted without destroying the quantum state and with a greatly reduced number of measurements. The efficiency of QNDM is evaluated by extending the study to systems with bigger Hamiltonians and greater molecular complexity, as well as by comparing it in detail with direct measurement techniques utilizing benchmark molecular systems like LiH, Li2, and H2. Although both methods successfully converge to the ground-state energy, as shown by numerical results, QNDM consistently uses fewer quantum resources in terms of logical gate operations, measurement shots, and circuit executions. Additionally, as system size grows, QNDM’s resource advantage becomes more noticeable, suggesting that it has favorable scalability for bigger molecular systems. This thesis concludes that, while both direct measurement and quantum non-demolition measurement approaches allow for precise variational optimization, QNDM gives a significant decrease in quantum resources. These results establish QNDM as an effective and scalable method for developing quantum simulations of realistic physical and chemical systems and for executing variational quantum algorithms on near-term quantum hardware.
Measurement is a fundamental operation in quantum computing and has many important use cases in quantum algorithms. This article provides a comprehensive overview of the basic measurement operations in quantum computing and represents a selected set of their applications in quantum algorithms. Our goal is to provide one of the first algorithmic overviews of measurement processes in quantum computing. From the quantum information-theoretical perspective, measurements are either a method to access the result of a quantum computation or a technique to modify a quantum state. We also identify measurement-based methods to solve quantum computational challenges, such as error mitigation and circuit cutting. We discuss three main categories of measurements: performing measurements in static quantum circuits, modifying the quantum state in dynamic quantum circuits via measurements, and addressing challenges in quantum computing with measurements. Based on the reviewed topics, the measurement operations are frequently not at the center of the quantum algorithm design. However, the most novel and error-prone quantum algorithms will likely require sophisticated measurement schemes. Thus, the central message of this article is to broaden the view of measurement operations and highlight their importance at every level of quantum algorithm design.
We show that chemically accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation, the energy is evaluated by performing line-integration using the inverted real-space time-dependent density functional theory Kohn-Sham (KS) potential obtained from the geometry-varying densities of the full wave function. The accuracy of this method depends on the validity of the adiabatic evolution itself and the potential inversion process (which is theoretically exact but can be numerically unstable), whereas the total evolution time is the defining factor for the precision of phase estimation. We examine the method with a one-dimensional system of two electrons for both the ground and first triplet states in first quantization, as well as the ground state of three- and four-electron systems in second quantization. It is shown that few accurate measurements can be utilized to obtain chemical accuracy across the full potential energy curve, with a shorter propagation time than may be required using phase estimation for a similar accuracy. We also show that an accurate potential energy curve can be calculated by making many imprecise density measurements (using a few shots) along the time evolution and smoothing the resulting density evolution. Finally, it is important to note that the method is able to classically provide a check of its own accuracy by comparing the density resulting from a time-independent KS calculation using the inverted potential with the measured density. This can be used to determine whether longer adiabatic evolution times are required to satisfy the adiabatic theorem.