arXiv subjects

Adam Holmes

Publications and source records attributed to Adam Holmes.

At least 19 recordsLinked to original sources

arXiv2026

Quantum Logic Codes: Complete Transversal Logical Clifford Instruction Sets for High-Rate Stabilizer Quantum Error Correcting Codes

We study the structure and transversal logical capabilities of stabilizer quantum error correcting codes. Among our results, we identify universal lower bounds on circuit depth to generate a full logical Clifford algebra, and develop novel constructions of logical transversal gates including a new depth-one transversal phase $\mathrm{\overline{S}}$ gate in the rotated surface code and a depth-one intra-block $\mathrm{\overline{CZ}}$ gate in the 2D-toric code that generalizes to all odd distances and all lengths $L\ge3$, respectively. Finally, we construct a high-rate non-LDPC CSS code family with parameters $[[n,\sqrt{n},\Theta({n^{\beta}})]]$ where $\beta \approx 0.2823$ in one demonstrated case, that provably possesses a constant-depth complete 2-local transversal logical Clifford basis instruction set architecture (ISA) composed of all individually targeted $\mathrm{\overline{S}}$, $\mathrm{\overline{SHS}} = \sqrt{X}$, and $\mathrm{\overline{CZ}}$ gates. This ISA is depth-one for certain subfamilies that we design and generally constant-depth under certain conditions. The code family is built from a small code with parameters $[[n_0, 2, d_0]]$, and is tunable in the standard way: it tiles out to form utility-scale logical qubit counts, and it scales up through concatenation to achieve higher distances and error suppression. We show that this construction preserves the depth-one complete transversal logical Clifford basis ISA when composed with these commuting construction actions, inheriting structure from the core codes so that at scale the complete logical Clifford basis ISA remains depth-one up to depth-two addressable operations between tiled cores. We call these Quantum Logic Codes.

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arXiv2025

QB Ground State Energy Estimation Benchmark

Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking framework for evaluating the performance of both classical and quantum solvers on diverse GSEE problem instances. We assess three prominent methods -- Semistochastic Heat-Bath Configuration Interaction (SHCI), Density Matrix Renormalization Group (DMRG), and Double-Factorized Quantum Phase Estimation (DF QPE) -- ighlighting their respective strengths and limitations. Our results show that fully optimized SHCI achieves near-universal solvability on the benchmark set, DMRG excels for low-entanglement systems, and DF QPE is currently constrained by hardware and algorithmic limitations. However, we observe that many benchmark Hamiltonians are drawn from datasets tailored to SHCI and related approaches, introducing a bias that favors classical solvers. To mitigate this, we propose expanding the benchmark suite to include more challenging, strongly correlated systems to enable a more balanced and forward-looking evaluation of solver capabilities. As quantum hardware and algorithms improve, this benchmarking framework will serve as a vital tool for tracking progress and identifying domains where quantum methods may surpass classical techniques. The QB-GSEE benchmark repository is openly available at https://github.com/isi-usc-edu/qb-gsee-benchmark [1]. By maintaining a scalable and open resource, we aim to accelerate innovation in computational quantum chemistry and quantum computing.

quant-ph↗

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.

quant-ph↗

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 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.

quant-ph↗

arXiv2022

An LLVM-based C++ Compiler Toolchain for Variational Hybrid Quantum-Classical Algorithms and Quantum Accelerators

Variational algorithms are a representative class of quantum computing workloads that combine quantum and classical computing. This paper presents an LLVM-based C++ compiler toolchain to efficiently execute variational hybrid quantum-classical algorithms on a computational system in which the quantum device acts as an accelerator. We introduce a set of extensions to the C++ language for programming these algorithms. We define a novel Executable and Linking Format (ELF) for Quantum and create a quantum device compiler component in the LLVM framework to compile the quantum part of the C++ source and reuse the host compiler in the LLVM framework to compile the classical computing part of the C++ source. A variational algorithm runs a quantum circuit repeatedly, each time with different gate parameters. We add to the quantum runtime the capability to execute dynamically a quantum circuit with different parameters. Thus, programmers can call quantum routines the same way as classical routines. With these capabilities, a variational hybrid quantum-classical algorithm can be specified in a single-source code and only needs to be compiled once for all iterations. The single compilation significantly reduces the execution latency of variational algorithms. We evaluate the framework's performance by running quantum circuits that prepare Thermofield Double (TFD) states, a quantum-classical variational algorithm.

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arXiv2022

DigiQ: A Scalable Digital Controller for Quantum Computers Using SFQ Logic

The control of cryogenic qubits in today's superconducting quantum computer prototypes presents significant scalability challenges due to the massive costs of generating/routing the analog control signals that need to be sent from a classical controller at room temperature to the quantum chip inside the dilution refrigerator. Thus, researchers in industry and academia have focused on designing in-fridge classical controllers in order to mitigate these challenges. Superconducting Single Flux Quantum (SFQ) is a classical logic family proposed for large-scale in-fridge controllers. SFQ logic has the potential to maximize scalability thanks to its ultra-high speed and very low power consumption. However, architecture design for SFQ logic poses challenges due to its unconventional pulse-driven nature and lack of dense memory and logic. Thus, research at the architecture level is essential to guide architects to design SFQ-based classical controllers for large-scale quantum machines. In this paper, we present DigiQ, the first system-level design of a Noisy Intermediate Scale Quantum (NISQ)-friendly SFQ-based classical controller. We perform a design space exploration of SFQ-based controllers and co-design the quantum gate decompositions and SFQ-based implementation of those decompositions to find an optimal SFQ-friendly design point that trades area and power for latency and control while ensuring good quantum algorithmic performance. Our co-design results in a single instruction, multiple data (SIMD) controller architecture, which has high scalability (>42,000-qubit scales), but imposes new challenges on the calibration of control pulses. We present software-level solutions to address these challenges, which if unaddressed would degrade quantum circuit fidelity given the imperfections of qubit hardware.

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arXiv2020

Entanglement Properties of Quantum Superpositions of Smooth, Differentiable Functions

We present an entanglement analysis of quantum superpositions corresponding to smooth, differentiable, real-valued (SDR) univariate functions. SDR functions are shown to be scalably approximated by low-rank matrix product states, for large system discretizations. We show that the maximum von-Neumann bipartite entropy of these functions grows logarithmically with the system size. This implies that efficient low-rank approximations to these functions exist in a matrix product state (MPS) for large systems. As a corollary, we show an upper bound on trace-distance approximation accuracy for a rank-2 MPS as $\Omega(\log N/N)$, implying that these low-rank approximations can scale accurately for large quantum systems.

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arXiv2020

On connectivity-dependent resource requirements for digital quantum simulation of $d$-level particles

A primary objective of quantum computation is to efficiently simulate quantum physics. Scientifically and technologically important quantum Hamiltonians include those with spin-$s$, vibrational, photonic, and other bosonic degrees of freedom, i.e. problems composed of or approximated by $d$-level particles (qudits). Recently, several methods for encoding these systems into a set of qubits have been introduced, where each encoding's efficiency was studied in terms of qubit and gate counts. Here, we build on previous results by including effects of hardware connectivity. To study the number of SWAP gates required to Trotterize commonly used quantum operators, we use both analytical arguments and automatic tools that optimize the schedule in multiple stages. We study the unary (or one-hot), Gray, standard binary, and block unary encodings, with three connectivities: linear array, ladder array, and square grid. Among other trends, we find that while the ladder array leads to substantial efficiencies over the linear array, the advantage of the square over the ladder array is less pronounced. These results are applicable in hardware co-design and in choosing efficient qudit encodings for a given set of near-term quantum hardware. Additionally, this work may be relevant to the scheduling of other quantum algorithms for which matrix exponentiation is a subroutine.

quant-ph↗

arXiv2020

Efficient Quantum Circuits for Accurate State Preparation of Smooth, Differentiable Functions

Effective quantum computation relies upon making good use of the exponential information capacity of a quantum machine. A large barrier to designing quantum algorithms for execution on real quantum machines is that, in general, it is intractably difficult to construct an arbitrary quantum state to high precision. Many quantum algorithms rely instead upon initializing the machine in a simple state, and evolving the state through an efficient (i.e. at most polynomial-depth) quantum algorithm. In this work, we show that there exist families of quantum states that can be prepared to high precision with circuits of linear size and depth. We focus on real-valued, smooth, differentiable functions with bounded derivatives on a domain of interest, exemplified by commonly used probability distributions. We further develop an algorithm that requires only linear classical computation time to generate accurate linear-depth circuits to prepare these states, and apply this to well-known and heavily-utilized functions including Gaussian and lognormal distributions. Our procedure rests upon the quantum state representation tool known as the matrix product state (MPS). By efficiently and scalably encoding an explicit amplitude function into an MPS, a high fidelity, linear-depth circuit can directly be generated. These results enable the execution of many quantum algorithms that, aside from initialization, are otherwise depth-efficient.

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arXiv2020

SQUARE: Strategic Quantum Ancilla Reuse for Modular Quantum Programs via Cost-Effective Uncomputation

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

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arXiv2020

NISQ+: Boosting quantum computing power by approximating quantum error correction

Quantum computers are growing in size, and design decisions are being made now that attempt to squeeze more computation out of these machines. In this spirit, we design a method to boost the computational power of near-term quantum computers by adapting protocols used in quantum error correction to implement "Approximate Quantum Error Correction (AQEC)." By approximating fully-fledged error correction mechanisms, we can increase the compute volume (qubits $\times$ gates, or "Simple Quantum Volume (SQV)") of near-term machines. The crux of our design is a fast hardware decoder that can approximately decode detected error syndromes rapidly. Specifically, we demonstrate a proof-of-concept that approximate error decoding can be accomplished online in near-term quantum systems by designing and implementing a novel algorithm in Single-Flux Quantum (SFQ) superconducting logic technology. This avoids a critical decoding backlog, hidden in all offline decoding schemes, that leads to idle time exponential in the number of T gates in a program. Our design utilizes one SFQ processing module per physical qubit. Employing state-of-the-art SFQ synthesis tools, we show that the circuit area, power, and latency are within the constraints of contemporary quantum system designs. Under pure dephasing error models, the proposed accelerator and AQEC solution is able to expand SQV by factors between 3,402 and 11,163 on expected near-term machines. The decoder achieves a $5\%$ accuracy-threshold and pseudo-thresholds of $\sim$ $5\%, 4.75\%, 4.5\%,$ and $3.5\%$ physical error-rates for code distances $3, 5, 7,$ and $9$. Decoding solutions are achieved in a maximum of $\sim 20$ nanoseconds on the largest code distances studied. By avoiding the exponential idle time in offline decoders, we achieve a $10$x reduction in required code distances to achieve the same logical performance as alternative designs.

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arXiv2019

Resource Optimized Quantum Architectures for Surface Code Implementations of Magic-State Distillation

Quantum computers capable of solving classically intractable problems are under construction, and intermediate-scale devices are approaching completion. Current efforts to design large-scale devices require allocating immense resources to error correction, with the majority dedicated to the production of high-fidelity ancillary states known as magic-states. Leading techniques focus on dedicating a large, contiguous region of the processor as a single "magic-state distillation factory" responsible for meeting the magic-state demands of applications. In this work we design and analyze a set of optimized factory architectural layouts that divide a single factory into spatially distributed factories located throughout the processor. We find that distributed factory architectures minimize the space-time volume overhead imposed by distillation. Additionally, we find that the number of distributed components in each optimal configuration is sensitive to application characteristics and underlying physical device error rates. More specifically, we find that the rate at which T-gates are demanded by an application has a significant impact on the optimal distillation architecture. We develop an optimization procedure that discovers the optimal number of factory distillation rounds and number of output magic states per factory, as well as an overall system architecture that interacts with the factories. This yields between a 10x and 20x resource reduction compared to commonly accepted single factory designs. Performance is analyzed across representative application classes such as quantum simulation and quantum chemistry.

quant-ph↗

arXiv2018

Impact of qubit connectivity on quantum algorithm performance

Quantum computing hardware is undergoing rapid development from proof-of-principle devices to scalable machines that could eventually challenge classical supercomputers on specific tasks. On platforms with local connectivity, the transition from one- to two-dimensional arrays of qubits is seen as a natural technological step to increase the density of computing power and to reduce the routing cost of limited connectivity. Here we map and schedule representative algorithmic workloads - the Quantum Fourier Transform (QFT) relevant to factoring, the Grover diffusion operator relevant to quantum search, and Jordan-Wigner parity rotations relevant to simulations of quantum chemistry and materials science - to qubit arrays with varying connectivity. In particular we investigate the impact of restricting the ideal all-to-all connectivity to a square grid, a ladder and a linear array of qubits. Our schedule for the QFT on a ladder results in running time close to that of a system with all-to-all connectivity. Our results suggest that some common quantum algorithm primitives can be optimized to have execution times on systems with limited connectivities, such as a ladder and linear array, that are competitive with systems that have all-to-all connectivity

quant-ph↗

arXiv2018

Magic-State Functional Units: Mapping and Scheduling Multi-Level Distillation Circuits for Fault-Tolerant Quantum Architectures

Quantum computers have recently made great strides and are on a long-term path towards useful fault-tolerant computation. A dominant overhead in fault-tolerant quantum computation is the production of high-fidelity encoded qubits, called magic states, which enable reliable error-corrected computation. We present the first detailed designs of hardware functional units that implement space-time optimized magic-state factories for surface code error-corrected machines. Interactions among distant qubits require surface code braids (physical pathways on chip) which must be routed. Magic-state factories are circuits comprised of a complex set of braids that is more difficult to route than quantum circuits considered in previous work [1]. This paper explores the impact of scheduling techniques, such as gate reordering and qubit renaming, and we propose two novel mapping techniques: braid repulsion and dipole moment braid rotation. We combine these techniques with graph partitioning and community detection algorithms, and further introduce a stitching algorithm for mapping subgraphs onto a physical machine. Our results show a factor of 5.64 reduction in space-time volume compared to the best-known previous designs for magic-state factories.

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arXiv2017

Optimized Surface Code Communication in Superconducting Quantum Computers

Quantum computing (QC) is at the cusp of a revolution. Machines with 100 quantum bits (qubits) are anticipated to be operational by 2020 [googlemachine,gambetta2015building], and several-hundred-qubit machines are around the corner. Machines of this scale have the capacity to demonstrate quantum supremacy, the tipping point where QC is faster than the fastest classical alternative for a particular problem. Because error correction techniques will be central to QC and will be the most expensive component of quantum computation, choosing the lowest-overhead error correction scheme is critical to overall QC success. This paper evaluates two established quantum error correction codes---planar and double-defect surface codes---using a set of compilation, scheduling and network simulation tools. In considering scalable methods for optimizing both codes, we do so in the context of a full microarchitectural and compiler analysis. Contrary to previous predictions, we find that the simpler planar codes are sometimes more favorable for implementation on superconducting quantum computers, especially under conditions of high communication congestion.

quant-ph↗

arXiv2016

Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet perturbation theory, in order to completely eliminate the severe memory bottleneck of the original method. The proposed algorithm has several attractive features. First, there is no sign problem that plagues several quantum Monte Carlo methods. Second, instead of using Metropolis-Hastings sampling, we use the Alias method to directly sample determinants from the reference wavefunction, thus avoiding correlations between consecutive samples. Third, in addition to removing the memory bottleneck, semistochastic HCI (SHCI) is faster than the deterministic variant for many systems if a stochastic error of 0.1 mHa is acceptable. Fourth, within the SHCI algorithm one can trade memory for a modest increase in computer time. Fifth, the perturbative calculation is embarrassingly parallel. The SHCI algorithm extends the range of applicability of the original algorithm, allowing us to calculate the correlation energy of very large active spaces. We demonstrate this by performing calculations on several first row dimers including F2 with an active space of (14e, 108o), Mn-Salen cluster with an active space of (28e, 22o), and Cr2 dimer with up to a quadruple-zeta basis set with an active space of (12e, 190o). For these systems we were able to obtain better than 1 mHa accuracy with a wall time of merely 55 seconds, 37 seconds, and 56 minutes on 1, 1, and 4 nodes, respectively.

physics.chem-ph↗

arXiv2016

Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling

We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the tradeoff between speed and accuracy, one which controls the selection of determinants to add to a variational wavefunction, and one which controls the the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly-correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few minutes on a single core. These systems have full variational spaces of 3x10^14 and 2x10^22 determinants respectively.

physics.chem-ph↗