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.

Sep 6, 20191 citation

Short-time simulation of quantum dynamics by Pauli measurements

Paul K. Faehrmann, Jens Eisert, Mária Kieferová +1 more

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.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.

arXiv:2412.08719Physical Review AJun 12, 20254 citations

Quantum state tomography of a single qubit: comparison of methods

Roman Schmied

The tomographic reconstruction of the state of a quantum-mechanical system is an essential component in the development of quantum technologies. We present an overview of different tomographic methods for determining the quantum-mechanical density matrix of a single qubit: (scaled) direct inversion, maximum likelihood estimation (MLE), minimum Fisher information distance and Bayesian mean estimation (BME). We discuss the different prior densities in the space of density matrices, on which both MLE and BME depend, as well as ways of including experimental errors and of estimating tomography errors. As a measure of the accuracy of these methods, we average the trace distance between a given density matrix and the tomographic density matrices it can give rise to through experimental measurements. We find that the BME provides the most accurate estimate of the density matrix, and suggest using either the pure-state prior, if the system is known to be in a rather pure state, or the Bures prior if any state is possible. The MLE is found to be slightly less accurate. We comment on the extrapolation of these results to larger systems.The tomographic reconstruction of the state of a quantum-mechanical system is an essential component in the development of quantum technologies. We present an overview of different tomographic methods for determining the quantum-mechanical density matrix of a single qubit: (scaled) direct inversion, maximum likelihood estimation (MLE), minimum Fisher information distance and Bayesian mean estimation (BME). We discuss the different prior densities in the space of density matrices, on which both MLE and BME depend, as well as ways of including experimental errors and of estimating tomography errors. As a measure of the accuracy of these methods, we average the trace distance between a given density matrix and the tomographic density matrices it can give rise to through experimental measurements. We find that the BME provides the most accurate estimate of the density matrix, and suggest using either the pure-state prior, if the system is known to be in a rather pure state, or the Bures prior if any state is possible. The MLE is found to be slightly less accurate. We comment on the extrapolation of these results to larger systems.

arXiv:1407.4759Journal of Modern OpticsFeb 7, 201659 citations

Practical Bayesian tomography

Christopher Granade, Joshua Combes, David G. Cory

In recent years, Bayesian methods have been proposed as a solution to a wide range of issues in quantum state and process tomography. State-of-the-art Bayesian tomography solutions suffer from three problems: numerical intractability, a lack of informative prior distributions, and an inability to track time-dependent processes. Here, we address all three problems. First, we use modern statistical methods, as pioneered by Huszár and Houlsby (2012 Phys. Rev. A 85 052120 ) and by Ferrie (2014 New J. Phys. 16 093035 ), to make Bayesian tomography numerically tractable. Our approach allows for practical computation of Bayesian point and region estimators for quantum states and channels. Second, we propose the first priors on quantum states and channels that allow for including useful experimental insight. Finally, we develop a method that allows tracking of time-dependent states and estimates the drift and diffusion processes affecting a state. We provide source code and animated visual examples for our methods.In recent years, Bayesian methods have been proposed as a solution to a wide range of issues in quantum state and process tomography. State-of-the-art Bayesian tomography solutions suffer from three problems: numerical intractability, a lack of informative prior distributions, and an inability to track time-dependent processes. Here, we address all three problems. First, we use modern statistical methods, as pioneered by Huszár and Houlsby (2012 Phys. Rev. A 85 052120 ) and by Ferrie (2014 New J. Phys. 16 093035 ), to make Bayesian tomography numerically tractable. Our approach allows for practical computation of Bayesian point and region estimators for quantum states and channels. Second, we propose the first priors on quantum states and channels that allow for including useful experimental insight. Finally, we develop a method that allows tracking of time-dependent states and estimates the drift and diffusion processes affecting a state. We provide source code and animated visual examples for our methods.

arXiv:1509.03770New Journal of PhysicsMar 15, 2016101 citations

A quantum-assisted framework for PDE-based Bayesian inverse problems

Dong An, Yinan Li, Pucheng Tang +1 more

Quantum computing offers potential advantages for solving partial differential equations (PDEs). However, most existing quantum PDE solvers primarily focus on preparing quantum states for solutions, while the efficient recovery of classical information from these states remains less explored. Motivated by the readout limitation, we propose a quantum-classical hybrid framework for Bayesian PDE inversion problems: The quantum processor evolves the PDE and evaluate the loss function with sampling noises, while the classical computer tunes the hyper-parameters in the Gaussian Process Regression to explore the next trial candidate. To match the quantum solvers for linear and semi-linear autonomous evolution PDEs, we suggest to use a normalized quantum-state loss as the data-misfit function and evaluate the new misfit by combining quantum PDE solvers with the Hadamard test, thereby allowing us to extract useful classical information using only a limited number of quantum state copies without reconstructing the full solution vector. The analysis of error propagation and overall complexity of loss evaluation under a prescribed accuracy shows that the new data-misfit function outperforms the conventional L2-loss under quantum measurements. Quantum circuit simulations of 1D and 2D linear convection diffusion equations under approximate and finite sampling loss evaluations, together with classical numerical experiments on a nonlinear forced viscous Burgers equation, demonstrate the feasibility of the proposed approach for parameter inversion even when the loss evaluations are affected by sampling noise. This framework may provide a viable quantum-assisted scheme for PDE-based inverse problems and elucidate the potential of quantum PDE algorithms in addressing a complete quantum-to-end optimization stack.Quantum computing offers potential advantages for solving partial differential equations (PDEs). However, most existing quantum PDE solvers primarily focus on preparing quantum states for solutions, while the efficient recovery of classical information from these states remains less explored. Motivated by the readout limitation, we propose a quantum-classical hybrid framework for Bayesian PDE inversion problems: The quantum processor evolves the PDE and evaluate the loss function with sampling noises, while the classical computer tunes the hyper-parameters in the Gaussian Process Regression to explore the next trial candidate. To match the quantum solvers for linear and semi-linear autonomous evolution PDEs, we suggest to use a normalized quantum-state loss as the data-misfit function and evaluate the new misfit by combining quantum PDE solvers with the Hadamard test, thereby allowing us to extract useful classical information using only a limited number of quantum state copies without reconstructing the full solution vector. The analysis of error propagation and overall complexity of loss evaluation under a prescribed accuracy shows that the new data-misfit function outperforms the conventional L2-loss under quantum measurements. Quantum circuit simulations of 1D and 2D linear convection diffusion equations under approximate and finite sampling loss evaluations, together with classical numerical experiments on a nonlinear forced viscous Burgers equation, demonstrate the feasibility of the proposed approach for parameter inversion even when the loss evaluations are affected by sampling noise. This framework may provide a viable quantum-assisted scheme for PDE-based inverse problems and elucidate the potential of quantum PDE algorithms in addressing a complete quantum-to-end optimization stack.

math.NACross-listedarXiv:2608.27028Aug 28, 20260 citations

Calculating Potential Energy Surfaces with Quantum Computers by Measuring Only the Density Along Adiabatic Transitions

James Corgan Brown

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.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.

arXiv:2305.08837Journal of Chemical Theory and ComputationApr 11, 20241 citation

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.