arXiv subjects

Thomas W. Watts

Publications and source records attributed to Thomas W. Watts.

8 recordsLinked to original sources

arXiv2026

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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arXiv2026

Dissipative continuation for ground-state preparation at chemical transition states

Simulating chemical reactions exhibits a pronounced unevenness in computational difficulty: while equilibrium reactant and product geometries are often tractable, transition-state (TS) geometries frequently display strong multi-reference character that challenges both classical solvers and coherent quantum state-preparation methods. We introduce a dissipative continuation protocol for preparing electronic ground states near TS geometries within a hybrid classical--quantum workflow. In the intended setting, classical electronic-structure methods supply an approximate TS geometry, a computationally motivated continuation path, and a locally compatible active-space representation along that path. Starting from a warm start at a tractable geometry on the same aligned path, the quantum routine transports the state toward the TS using orbital-gauge-aligned Hamiltonians and engineered dissipative cooling primitives that repeatedly contract population into the instantaneous low-energy sector. We prove that, for continuation paths satisfying a Lipschitz smoothness condition and a localized Eigenstate Thermalization Hypothesis (ETH)-motivated downward-drift condition within the relevant energy window, the ground state at the target geometry can be prepared to total energy error $ε_E$ with total ideal cooling-step complexity $\widetilde{O}(C_{\mathrm{DK}}^2 N_o^2 / ε_E)$. Here $C_{\mathrm{DK}}$ quantifies ground-state rotation along the aligned path. The corresponding logical gate count is obtained by multiplying this primitive count by the cost of implementing one dissipative step, which is polynomial in the block-encoding size of the Lindbladian under standard Lindblad-simulation algorithms. This identifies a structured regime in which dissipative continuation provides a conditional route to ground-state preparation at strongly correlated TS geometries.

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arXiv2025

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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arXiv2024

Quantum Resources Required for Binding Affinity Calculations of Amyloid beta

Amyloid beta, an intrinsically disordered protein, plays a seemingly important but not well-understood role in neurodegenerative diseases like Alzheimer's disease. A key feature of amyloid beta, which could lead to potential therapeutic intervention pathways, is its binding affinity to certain metal centers, like iron and copper. Numerically calculating such binding affinities is a computationally challenging task, involving strongly correlated metal centers. A key bottleneck in understanding the binding affinity is obtaining estimates of the ground state energy. Quantum computers have the potential to accelerate such calculations but it is important to understand the quantum resources required. In this work, we detail a computational workflow for binding affinity calculations for amyloid beta utilizing quantum algorithms, providing estimated quantum resources required, at both the logical and hardware level.

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arXiv2024

Quantum Variational Solving of Nonlinear and Multi-Dimensional Partial Differential Equations

A variational quantum algorithm for numerically solving partial differential equations (PDEs) on a quantum computer was proposed by Lubasch et al. In this paper, we generalize the method introduced by Lubasch et al. to cover a broader class of nonlinear PDEs as well as multidimensional PDEs, and study the performance of the variational quantum algorithm on several example equations. Specifically, we show via numerical simulations that the algorithm can solve instances of the Single-Asset Black-Scholes equation with a nontrivial nonlinear volatility model, the Double-Asset Black-Scholes equation, the Buckmaster equation, and the deterministic Kardar-Parisi-Zhang equation. Our simulations used up to $n=12$ ansatz qubits, computing PDE solutions with $2^n$ grid points. We also performed proof-of-concept experiments with a trapped-ion quantum processor from IonQ, showing accurate computation of two representative expectation values needed for the calculation of a single timestep of the nonlinear Black--Scholes equation. Through our classical simulations and experiments on quantum hardware, we have identified -- and we discuss -- several open challenges for using quantum variational methods to solve PDEs in a regime with a large number ($\gg 2^{20}$) of grid points, but also a practical number of gates per circuit and circuit shots.

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arXiv2024

Efficient quantum amplitude encoding of polynomial functions

Loading functions into quantum computers represents an essential step in several quantum algorithms, such as quantum partial differential equation solvers. Therefore, the inefficiency of this process leads to a major bottleneck for the application of these algorithms. Here, we present and compare two efficient methods for the amplitude encoding of real polynomial functions on $n$ qubits. This case holds special relevance, as any continuous function on a closed interval can be uniformly approximated with arbitrary precision by a polynomial function. The first approach relies on the matrix product state representation. We study and benchmark the approximations of the target state when the bond dimension is assumed to be small. The second algorithm combines two subroutines. Initially we encode the linear function into the quantum registers with a shallow sequence of multi-controlled gates that loads the linear function's Hadamard-Walsh series, exploring how truncating the Hadamard-Walsh series of the linear function affects the final fidelity. Applying the inverse discrete Hadamard-Walsh transform transforms the series coefficients into an amplitude encoding of the linear function. Then, we use this construction as a building block to achieve a block encoding of the amplitudes corresponding to the linear function on $k_0$ qubits and apply the quantum singular value transformation that implements a polynomial transformation to the block encoding of the amplitudes. This unitary together with the Amplitude Amplification algorithm will enable us to prepare the quantum state that encodes the polynomial function on $k_0$ qubits. Finally we pad $n-k_0$ qubits to generate an approximated encoding of the polynomial on $n$ qubits, analyzing the error depending on $k_0$. In this regard, our methodology proposes a method to improve the state-of-the-art complexity by introducing controllable errors.

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arXiv2024

Quantum Carleman Linearization of the Lattice Boltzmann Equation with Boundary Conditions

The Lattice Boltzmann Method (LBM) is widely recognized as an efficient algorithm for simulating fluid flows in both single-phase and multi-phase scenarios. In this research, a quantum Carleman Linearization formulation of the Lattice Boltzmann equation is described, employing the Bhatnagar Gross and Krook equilibrium function. Our approach addresses the treatment of boundary conditions with the commonly used bounce back scheme. The accuracy of the proposed algorithm is demonstrated by simulating flow past a rectangular prism, achieving agreement with respect to fluid velocity In comparison to classical LBM simulations. This improved formulation showcases the potential to provide computational speed-ups in a wide range of fluid flow applications. Additionally, we provide details on read in and read out techniques.

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arXiv2023

Linear-depth quantum circuits for loading Fourier approximations of arbitrary functions

The ability to efficiently load functions on quantum computers with high fidelity is essential for many quantum algorithms. We introduce the Fourier Series Loader (FSL) method for preparing quantum states that exactly encode multi-dimensional Fourier series using linear-depth quantum circuits. The FSL method prepares a ($Dn$)-qubit state encoding the $2^{Dn}$-point uniform discretization of a $D$-dimensional function specified by a $D$-dimensional Fourier series. A free parameter $m < n$ determines the number of Fourier coefficients, $2^{D(m+1)}$, used to represent the function. The FSL method uses a quantum circuit of depth at most $2(n-2)+\lceil \log_{2}(n-m) \rceil + 2^{D(m+1)+2} -2D(m+1)$, which is linear in the number of Fourier coefficients, and linear in the number of qubits ($Dn$) despite the fact that the loaded function's discretization is over exponentially many ($2^{Dn}$) points. We present a classical compilation algorithm with runtime $O(2^{3D(m+1)})$ to determine the FSL circuit for a given Fourier series. The FSL method allows for the highly accurate loading of complex-valued functions that are well-approximated by a Fourier series with finitely many terms. We report results from noiseless quantum circuit simulations, illustrating the capability of the FSL method to load various continuous 1D functions, and a discontinuous 1D function, on 20 qubits with infidelities of less than $10^{-6}$ and $10^{-3}$, respectively. We also demonstrate the practicality of the FSL method for near-term quantum computers by presenting experiments performed on the Quantinuum H$1$-$1$ and H$1$-$2$ trapped-ion quantum computers: we loaded a complex-valued function on 3 qubits with a fidelity of over $95\%$, as well as various 1D real-valued functions on up to 6 qubits with classical fidelities $\approx 99\%$, and a 2D function on 10 qubits with a classical fidelity $\approx 94\%$.

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