arXiv subjects

Maria Kieferova

Publications and source records attributed to Maria Kieferova.

11 recordsLinked to original sources

arXiv2024

Short-time simulation of quantum dynamics by Pauli measurements

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 post-processing 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 sub-universal quantum simulators in classical post-processing.

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arXiv2024

Prospects for Quantum Computation in Propellant Design: Assessing the Stability of Cyclic Ozone in Nanoscale Confinement

Cyclic ozone additives have the potential to markedly increase the specific impulse of rocket fuel. This would translate to greater efficiency and reduced costs for space lift by granting more payload per rocket. While practical efforts to capture this isomer have been unsuccessful, it is possible that cyclic ozone would be stabilized in confined geometries. The required synthetic methods are nonetheless difficult to design and require theory-driven inputs that lie beyond the scope of classical methods. Quantum computation has the potential to enable these calculations, though the underlying hardware requirements remain unclear for many practical applications. We present an end-to-end analysis of how quantum methods could support efforts to isolate cyclic ozone via fullerene encapsulation. Our discussion extends beyond asymptotic complexity, reporting both logical- and physical-level resource estimates for ground-state energy determination via quantum phase estimation (QPE), computed using multiple independent resource estimation stacks - Azure Quantum Resource Estimator (AzureQRE), PennyLane's resource estimation framework, and MIT Lincoln Lab's pyLIQTR toolkit - to cross-check resource estimates and bracket realistic overheads. Taken collectively, these data delineate a plausible scale for realistic, computationally-aided molecular design efforts using fault-tolerant quantum computation.

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arXiv2024

Quantum computing for corrosion-resistant materials and anti-corrosive coatings design

Corrosion is a pervasive issue that impacts the structural integrity and performance of materials across various industries, imposing a significant economic impact globally. In fields like aerospace and defense, developing corrosion-resistant materials is critical, but progress is often hindered by the complexities of material-environment interactions. While computational methods have advanced in designing corrosion inhibitors and corrosion-resistant materials, they fall short in understanding the fundamental corrosion mechanisms due to the highly correlated nature of the systems involved. This paper explores the potential of leveraging quantum computing to accelerate the design of corrosion inhibitors and corrosion-resistant materials, with a particular focus on magnesium and niobium alloys. We investigate the quantum computing resources required for high-fidelity electronic ground-state energy estimation (GSEE), which will be used in our hybrid classical-quantum workflow. Representative computational models for magnesium and niobium alloys show that 2292 to 38598 logical qubits and $(1.04$ to $1962) \times 10^{13}$ T-gates are required for simulating the ground-state energy of these systems under the first quantization encoding using plane waves basis.

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arXiv2023

Generating Approximate Ground States of Molecules Using Quantum Machine Learning

The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that sampling a large number of ground states over a high-dimensional PES can require a vast number of state preparations. In this work, we propose using a generative quantum machine learning model to prepare quantum states at arbitrary points on the PES. The model is trained using quantum data consisting of ground-state wavefunctions associated with different classical nuclear coordinates. Our approach uses a classical neural network to convert the nuclear coordinates of a molecule into quantum parameters of a variational quantum circuit. The model is trained using a fidelity loss function to optimize the neural network parameters. We show that gradient evaluation is efficient and numerically demonstrate our method's ability to prepare wavefunctions on the PES of hydrogen chains, water, and beryllium hydride. In all cases, we find that a small number of training points are needed to achieve very high overlap with the groundstates in practice. From a theoretical perspective, we further prove limitations on these protocols by showing that if we were able to learn across an avoided crossing using a small number of samples, then we would be able to violate Grover's lower bound. Additionally, we prove lower bounds on the amount of quantum data needed to learn a locally optimal neural network function using arguments from quantum Fisher information. This work further identifies that quantum chemistry can be an important use case for quantum machine learning.

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arXiv2022

Randomizing multi-product formulas for Hamiltonian simulation

Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of quantum simulation algorithms are deterministic, a recent surge of ideas has shown that randomization can greatly benefit algorithmic performance. In this work, we introduce a scheme for quantum simulation that unites the advantages of randomized compiling on the one hand and higher-order multi-product formulas, as they are used for example in linear-combination-of-unitaries (LCU) algorithms or quantum error mitigation, on the other hand. In doing so, we propose a framework of randomized sampling that is expected to be useful for programmable quantum simulators and present two new multi-product formula algorithms tailored to it. Our framework reduces the circuit depth by circumventing the need for oblivious amplitude amplification required by the implementation of multi-product formulas using standard LCU methods, rendering it especially useful for early quantum computers used to estimate the dynamics of quantum systems instead of performing full-fledged quantum phase estimation. Our algorithms achieve a simulation error that shrinks exponentially with the circuit depth. To corroborate their functioning, we prove rigorous performance bounds as well as the concentration of the randomized sampling procedure. We demonstrate the functioning of the approach for several physically meaningful examples of Hamiltonians, including fermionic systems and the Sachdev-Ye-Kitaev model, for which the method provides a favorable scaling in the effort.

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arXiv2021

Quantum Generative Training Using Rényi Divergences

Quantum neural networks (QNNs) are a framework for creating quantum algorithms that promises to combine the speedups of quantum computation with the widespread successes of machine learning. A major challenge in QNN development is a concentration of measure phenomenon known as a barren plateau that leads to exponentially small gradients for a range of QNNs models. In this work, we examine the assumptions that give rise to barren plateaus and show that an unbounded loss function can circumvent the existing no-go results. We propose a training algorithm that minimizes the maximal Rényi divergence of order two and present techniques for gradient computation. We compute the closed form of the gradients for Unitary QNNs and Quantum Boltzmann Machines and provide sufficient conditions for the absence of barren plateaus in these models. We demonstrate our approach in two use cases: thermal state learning and Hamiltonian learning. In our numerical experiments, we observed rapid convergence of our training loss function and frequently archived a $99\%$ average fidelity in fewer than $100$ epochs.

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arXiv2018

Simulating the dynamics of time-dependent Hamiltonians with a truncated Dyson series

We provide a general method for efficiently simulating time-dependent Hamiltonian dynamics on a circuit-model based quantum computer. Our approach is based on approximating the truncated Dyson series of the evolution operator, extending the earlier proposal by Berry to evolution generated by explicitly time-dependent Hamiltonians. Two alternative strategies are proposed to implement time ordering while exploiting the superposition principle for sampling the Hamiltonian at different times. The resource cost of our simulation algorithm retains the optimal logarithmic dependence on the inverse of the desired precision.

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arXiv2016

Tomography and Generative Data Modeling via Quantum Boltzmann Training

The promise of quantum neural nets, which utilize quantum effects to model complex data sets, has made their development an aspirational goal for quantum machine learning and quantum computing in general. Here we provide new methods of training quantum Boltzmann machines, which are a class of recurrent quantum neural network. Our work generalizes existing methods and provides new approaches for training quantum neural networks that compare favorably to existing methods. We further demonstrate that quantum Boltzmann machines enable a form of quantum state tomography that not only estimates a state but provides a perscription for generating copies of the reconstructed state. Classical Boltzmann machines are incapable of this. Finally we compare small non-stoquastic quantum Boltzmann machines to traditional Boltzmann machines for generative tasks and observe evidence that quantum models outperform their classical counterparts.

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arXiv2014

On The Power Of Coherently Controlled Quantum Adiabatic Evolutions

A major challenge facing adiabatic quantum computing is that algorithm design and error correction can be difficult for adiabatic quantum computing. Recent work has considered addressing his challenge by using coherently controlled adiabatic evolutions in the place of classically controlled evolution. An important question remains: what is the relative power of controlled adiabatic evolution to traditional adiabatic evolutions? We address this by showing that coherent control and measurement provides a way to average different adiabatic evolutions in ways that cause their diabatic errors to cancel, allowing for adiabatic evolutions to combine the best characteristics of existing adiabatic optimizations strategies that are mutually exclusive in conventional adiabatic QIP. This result shows that coherent control and measurement can provide advantages for adiabatic state preparation. We also provide upper bounds on the complexity of simulating such evolutions on a circuit based quantum computer and provide sufficiency conditions for the equivalence of controlled adiabatic evolutions to adiabatic quantum computing.

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arXiv2012

Quantum Walks on Necklaces and Mixing

We analyze continuous-time quantum walks on necklace graphs - cyclical graphs consisting of many copies of a smaller graph (pearl). Using a Bloch-type ansatz for the eigenfunctions, we block-diagonalize the Hamiltonian, reducing the effective size of the problem to the size of a single pearl. We then present a general approach for showing that the mixing time scales (with growing size of the necklace) similarly to that of a simple walk on a cycle. Finally, we present results for mixing on several necklace graphs.

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arXiv2012

Quantum Speedup by Quantum Annealing

We study the glued-trees problem of Childs et. al. in the adiabatic model of quantum computing and provide an annealing schedule to solve an oracular problem exponentially faster than classically possible. The Hamiltonians involved in the quantum annealing do not suffer from the so-called sign problem. Unlike the typical scenario, our schedule is efficient even though the minimum energy gap of the Hamiltonians is exponentially small in the problem size. We discuss generalizations based on initial-state randomization to avoid some slowdowns in adiabatic quantum computing due to small gaps.

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