arXiv subjects

William Pol

Publications and source records attributed to William Pol.

7 recordsLinked to original sources

arXiv2026

Compiling the 2D Fermi-Hubbard ground-state energy estimation algorithm for active volume quantum architectures

As quantum computing enters the early fault-tolerant era, circuit compilation choices will increasingly depend on details of the underlying architecture rather than solely optimizing for generic proxies such as non-Clifford count. We present an active-volume-aware compilation of the ground-state energy estimation algorithm for the two-dimensional Fermi-Hubbard model using quantum phase estimation and Trotterized time evolution. The proposed compilation reduces the active volume across $L\times L$ square lattices with $L=4$ to $20$, achieving up to a $3.9\times$ reduction over prior work optimized for non-Clifford cost. As a by-product of these compilation improvements, the resulting circuits also achieve state-of-the-art Toffoli counts, with a ~$2\times$ reduction for the $L=20$ case. Lastly, the active volume architecture and recent execution scheduling advances provide a means of translating these reduction trends into runtime. This demonstrates the increasing importance of architecture-aware compilation for practical early fault-tolerant quantum computing.

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arXiv2025

Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation

Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as qubitization and Tensor Hypercontraction (THC) have significantly reduced the complexity of such calculations, they do not yet achieve computational runtimes short enough to be practical for industrially relevant use cases. In this work, we introduce several advances to electronic structure calculation for molecular systems, resulting in a two-orders-of-magnitude speedup of estimated runtimes over prior-art algorithms run on comparable quantum devices. One of these advances is a novel framework for block-invariant symmetry-shifted Tensor Hypercontraction (BLISS-THC), with which we achieve the tightest Hamiltonian factorizations reported to date. We compile our algorithm for an Active Volume (AV) architecture, a technical layout that has recently been proposed for fusion-based photonic quantum hardware. AV compilation contributes towards a lower runtime of our computation by eliminating overheads stemming from connectivity issues in the underlying surface code. We present a detailed benchmark of our approach, focusing primarily on the computationally challenging benchmark molecule P450. Leveraging a number of hardware tradeoffs in interleaving-based photonic FTQC, we estimate runtimes for the electronic structure calculation of P450 as a function of the device footprint.

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arXiv2024

Quantum sampling algorithms for quantum state preparation and matrix block-encoding

The problems of quantum state preparation and matrix block-encoding are ubiquitous in quantum computing: they are crucial parts of various quantum algorithms for the purpose for initial state preparation as well as loading problem relevant data. We first present an algorithm based on QRS that prepares a quantum state $|\psi_f\rangle \propto \sum^N_{x=1} f(x)|x\rangle$. When combined with efficient reference states the algorithm reduces the cost of quantum state preparation substantially, if certain criteria on $f$ are met. When the preparation of the reference state is not the dominant cost, and the function $f$ and relevant properties are efficiently computable or provided otherwise with cost $o(N)$, the QRS-based method outperforms the generic state preparation algorithm, which has cost $O(N)$. We demonstrate the detailed performance (in terms of the number of Toffoli gates) of the QRS-based algorithm for quantum states commonly appearing in quantum applications, e.g., those with coefficients that obey power law decay, Gaussian, and hyperbolic tangent, and compare it with other methods. Then, we adapt QRS techniques to the matrix block-encoding problem and introduce a QRS-based algorithm for block-encoding a given matrix $A = \sum_{ij} A_{ij} |i\rangle \langle j|$. We work out rescaling factors for different access models, which encode how the information about the matrix is provided to the quantum computer. We exemplify these results for a particular Toeplitz matrix with elements $A_{{\mathbf{ij}}}= 1/\|{\mathbf{i}}-{\mathbf{j}}\|^2$, which appears in quantum chemistry, and PDE applications, e.g., when the Coulomb interaction is involved. Our work unifies, and in certain ways goes beyond, various quantum state preparation and matrix block-encoding methods in the literature, and gives detailed performance analysis of important examples that appear in quantum applications.

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arXiv2024

A case study against QSVT: assessment of quantum phase estimation improved by signal processing techniques

In recent years, quantum algorithms have been proposed which use quantum phase estimation (QPE) coherently as a subroutine without measurement. In order to do this effectively, the routine must be able to distinguish eigenstates with success probability close to unity. In this paper, we provide the first systematic comparison between two approaches towards maximizing this success probability, one using the quantum singular value transform and the other leveraging window functions, which have been previously studied as priors of the phase value distribution. We find that the quantum singular value transform is significantly outclassed by the window function approach, with the latter able to achieve between 3 and 5 orders of magnitude improvement in the success probability with approximately 1/4 the query cost. Our circuit simulation results indicate that QPE is not a domain which benefits from the integration of QSVT and we show that the use of the Kaiser window function is currently the most practical choice for realizing QPE with high success probability.

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arXiv2023

Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory

The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT) components of the interaction energy as a prototypical example of such an observable. We provide a guide for calculating this observable on a fault-tolerant quantum computer while optimizing the required computational resources. Specifically, we present a quantum algorithm that estimates interaction energies at the first-order SAPT level with a Heisenberg-limited scaling. To this end, we exploit a high-order tensor factorization and block encoding technique that efficiently represents each SAPT observable. To quantify the computational cost of our methodology, we provide resource estimates in terms of the required number of logical qubits and Toffoli gates to execute our algorithm for a range of benchmark molecules, also taking into account the cost of the eigenstate preparation and the cost of block encoding the SAPT observables. Finally, we perform the resource estimation for a heme and artemisinin complex as a representative large-scale system encountered in drug design, highlighting our algorithm's performance in this new benchmark study and discussing possible bottlenecks that may be improved in future work.

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arXiv2023

Fault-tolerant quantum computation of molecular observables

Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the expectation values of other observables with respect to said ground states, which is important for many industrial applications. In this work we present a novel expectation value estimation (EVE) quantum algorithm which can be applied to estimate the expectation values of arbitrary observables with respect to any of the system's eigenstates. In particular, we consider two variants of EVE: std-EVE, based on standard quantum phase estimation, and QSP-EVE, which utilizes quantum signal processing (QSP) techniques. We provide rigorous error analysis for both both variants and minimize the number of individual phase factors for QSPEVE. These error analyses enable us to produce constant-factor quantum resource estimates for both std-EVE and QSP-EVE across a variety of molecular systems and observables. For the systems considered, we show that QSP-EVE reduces (Toffoli) gate counts by up to three orders of magnitude and reduces qubit width by up to 25% compared to std-EVE. While estimated resource counts remain far too high for the first generations of fault-tolerant quantum computers, our estimates mark a first of their kind for both the application of expectation value estimation and modern QSP-based techniques.

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arXiv2021

Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules

We estimate the resources required in the fusion-based quantum computing scheme to simulate electrolyte molecules in Li-ion batteries on a fault-tolerant, photonic quantum computer. We focus on the molecules that can provide practical solutions to industrially relevant problems. Certain fault-tolerant operations require the use of single-qubit "magic states" prepared by dedicated "magic state factories" (MSFs). Producing and consuming magic states in parallel is typically a prohibitively expensive task, resulting in the serial application of fault-tolerant gates. However, for the systems considered, the MSF constitutes a negligible fraction of the total footprint of the quantum computer, allowing for the use of multiple MSFs to produce magic states in parallel. We suggest architectural and algorithmic techniques that can accommodate such a capability. We propose a method to consume multiple magic states simultaneously, which can potentially lead to an order of magnitude reduction in the computational runtime without additional expense in the footprint.

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