arXiv subjects

James D. Whitfield

Publications and source records attributed to James D. Whitfield.

At least 19 recordsLinked to original sources

arXiv2026

Distribution Complexity of Electronic Structure Simulations on Quantum Supercomputers

Efficient simulation of strongly-interacting fermionic systems on quantum processing units (QPUs) is a challenging task due to nonlocal mode entanglement generation. However, it is not yet well understood how the structure of entanglement governs the hardness of large-scale quantum chemistry simulations or the scaling of distributing such workloads. Here, we introduce an algorithm for estimating the distribution complexity of hybrid quantum-classical simulation for electronic structure Hamiltonians over heterogeneous high-performance architectures. Our algorithm relies on efficient analytical evaluation of the low entanglement boundaries for the orbital rotations and dephasing-induced localization within tensor fragments, in a double-factorized representation. Our entanglement estimation scales as $O(N^3)$ for each fragment, where $N$ is the number of orbitals. When QPUs are communicating via a quantum network, the cost of distribution per fragment is reduced quadratically from $O(N^2)$ to $O(N)$. Similarly, for hybrid quantum-classical approaches, with access to only conventional HPC interconnects, the worst-case cost is reduced from $O(\exp(N^2))$ to $O(\exp(N))$. We show that emergent entanglement patterns are induced by the interplay between coherent Gaussian orbital rotations and disordered Coulomb interactions. We discuss the underlying physical mechanisms that govern distribution complexity and introduce model systems that are tunable based on the localizability of fragments and the overlap of interfragment rotations. We characterize three different regimes of hardness for distribution complexity and classical simulability. The framework introduced here enables novel and more efficient quantum-classical application workflows towards utility-scale quantum computing.

quant-ph↗

arXiv2026

Putting fermions onto a digital quantum computer

Quantum computers are expected to become a powerful tool for studying physical quantum systems. Consequently, a number of quantum algorithms for studying the physical properties of such systems have been developed. While qubit-based quantum computers are naturally suited to the study of spin-1/2 systems, systems containing other degrees of freedom must first be encoded into qubits. Transformations to and from fermionic degrees of freedom have long been an important tool in physics and, now the simulation of fermionic systems on quantum computers based on qubits provides yet another application. In this perspective, we review methods for encoding fermionic degrees of freedom into qubits and attempt to dispel the persistent notion that fermionic systems beyond one dimension are fundamentally more difficult to deal with.

quant-ph↗

arXiv2025

Encoding electronic ground-state information with variational even-tempered basis sets

We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered orbitals that achieves hydrogen energy accuracy on par with the conventional formalism, with lower optimization cost and improved scalability. Second, we propose a symmetry-adapted, even-tempered formalism specifically designed for molecular systems. It requires only primitive S-subshell Gaussian-type orbitals and uses two parameters to characterize all exponent coefficients. In the case of the diatomic hydrogen molecule, the basis set generated by this formalism produces a dissociation curve more consistent with cc-pV5Z than cc-pVTZ at the size of aug-cc-pVDZ. Finally, we test our even-tempered formalism against several types of tetra-atomic hydrogen molecules for ground-state computation and point out its current limitations and potential improvements.

physics.chem-ph↗

arXiv2025

Gaussianity and Simulability of Cliffords and Matchgates

Though Cliffords and matchgates are both examples of classically simulable circuits, they are considered simulable for different reasons. The celebrated Gottesman-Knill explains the simulability Cliffords, and the efficient simulability of matchgates is understood via Pfaffians of antisymmetric matrices. We take the perspective that by studying Clifford-matchgate hybrid circuits, we expand the set of known simulable circuits and reach a better understanding of what unifies these two circuit families. While the simulability of Clifford conjugated matchgate circuits for single qubit outputs has been briefly considered, the simulability of Clifford and matchgate hybrid circuits has not been generalized up to this point. In this paper we extend that work, studying simulability of marginals as well as Pauli expectation values of Clifford and matchgate hybrid circuits. We describe a hierarchy of Clifford circuits, and find that as we consider more general Cliffords, we lose some amount of simulability of bitstring outputs. We then show that the known simulability of Pauli expectation values of Clifford circuits acting on product states can be generalized to Clifford circuits acting after any matchgate circuit. We conclude with general discussion about the relationship between Cliffords and matchgates, and show that both circuit families can be understood as being Gaussian.

quant-ph↗

arXiv2024

Fermionic Mean-Field Theory as a Tool for Studying Spin Hamiltonians

The Jordan--Wigner transformation permits one to convert spin $1/2$ operators into spinless fermion ones, or vice versa. In some cases, it transforms an interacting spin Hamiltonian into a noninteracting fermionic one which is exactly solved at the mean-field level. Even when the resulting fermionic Hamiltonian is interacting, its mean-field solution can provide surprisingly accurate energies and correlation functions. Jordan--Wigner is, however, only one possible means of interconverting spin and fermionic degrees of freedom. Here, we apply several such techniques to the XXZ and $J_1\text{--}J_2$ Heisenberg models, as well as to the pairing or reduced BCS Hamiltonian, with the aim of discovering which of these mappings is most useful in applying fermionic mean-field theory to the study of spin Hamiltonians.

cond-mat.str-el↗

arXiv2024

Basis set generation and optimization in the NISQ era with Quiqbox.jl

In the noisy intermediate-scale quantum era, ab initio computation of the electronic structure problems has become one of the major benchmarks for identifying the boundary between classical and quantum computational power. Basis sets play a key role in the electronic structure methods implemented on both classical and quantum devices. To investigate the consequences of the single-particle basis sets, we propose a framework for more customizable basis set generation and optimization. This framework allows composite basis sets to go beyond typical basis set frameworks, such as atomic basis sets, by introducing the concept of mixed-contracted Gaussian-type orbitals. These basis set generations set the stage for more flexible variational optimization of basis set parameters. To realize this framework, we have developed an open-source software package named ``Quiqbox'' in the Julia programming language. We demonstrate various examples of using Quiqbox for basis set optimization and generation, ranging from optimizing atomic basis sets on the Hartree--Fock level, preparing the initial state for VQE computation, and constructing basis sets with completely delocalized orbitals. We also include various benchmarks of Quiqbox for basis set optimization and ab initial electronic structure computation.

quant-ph↗

arXiv2024

A Sierpinski Triangle Fermion-to-Qubit Transform

In order to simulate a system of fermions on a quantum computer, it is necessary to represent the fermionic states and operators on qubits. This can be accomplished in multiple ways, including the well-known Jordan-Wigner transform, as well as the parity, Bravyi-Kitaev, and ternary tree encodings. Notably, the Bravyi-Kitaev encoding can be described in terms of a classical data structure, the Fenwick tree. Here we establish a correspondence between a class of classical data structures similar to the Fenwick tree, and a class of one-to-one fermion-to-qubit transforms. We present a novel fermion-to-qubit encoding based on the recently discovered "Sierpinski tree" data structure, which matches the operator locality of the ternary tree encoding, and has the additional benefit of encoding the fermionic states as computational basis states. This is analogous to the formulation of the Bravyi-Kitaev encoding in terms of the Fenwick tree.

quant-ph↗

arXiv2024

Entanglement spectrum of matchgate circuits with universal and non-universal resources

The entanglement level statistics of a quantum state have recently been proposed to be a signature of universality in the underlying quantum circuit. This is a consequence of level repulsion in the entanglement spectra being tied to the integrability of entanglement generated. However, such studies of the level-spacing statistics in the entanglement spectrum have thus far been limited to the output states of Clifford and Haar random circuits on product state inputs. In this work, we provide the first example of a circuit which is composed of a simulable gate set, yet has a Wigner-Dyson distributed entanglement level spectrum without any perturbing universal element. We first show that, for matchgate circuits acting on random product states, Wigner-Dyson statistics emerge by virtue of a single SWAP gate, in direct analog to previous studies on Clifford circuits. We then examine the entanglement spectrum of matchgate circuits with varied input states, and find a sharp jump in the complexity of entanglement as we go from two- to three-qubit entangled inputs. Studying Clifford and matchgate hybrid circuits, we find examples of classically simulable circuits whose output states exhibit Wigner-Dyson entanglement level statistics in the absence of universal quantum gate elements. Our study thus provides strong evidence that entanglement spectrum is not strongly connected to notions of simulability in any given quantum circuit.

quant-ph↗

arXiv2024

Simulating Chemistry on Bosonic Quantum Devices

Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum simulator. The simulation of chemical structure and dynamics can then be achieved by representing or mapping the system Hamiltonians in terms of bosonic operators. In this perspective, we review recent progress and future potential of using bosonic quantum devices for addressing a wide range of challenging chemical problems, including the calculation of molecular vibronic spectra, the simulation of gas-phase and solution-phase adiabatic and nonadiabatic chemical dynamics, the efficient solution of molecular graph theory problems, and the calculations of electronic structure.

quant-ph↗

arXiv2024

A Sierpinski Triangle Data Structure for Efficient Array Value Update and Prefix Sum Calculation

The binary indexed tree, or Fenwick tree, is a data structure that can efficiently update values and calculate prefix sums in an array. It allows both of these operations to be performed in $O(\log_2 N)$ time. Here we present a novel data structure resembling the Sierpinski triangle, which accomplishes these operations with the same memory usage in $O(\log_3 N)$ time instead. We show this order to be optimal by making use of a connection to quantum computing.

cs.DS↗

arXiv2023

Optical Conductivity Signatures of Floquet Electronic Phases

Optical conductivity measurements may provide access to distinct signatures of Floquet electronic phases, which are described theoretically by their quasienergy band structures. We characterize experimental observables of the Floquet graphene antidot lattice (FGAL), which we introduced previously [Phys. Rev. B 104, 174304 (2021)]. On the basis of Floquet linear response theory, the real and imaginary parts of the longitudinal and Hall optical conductivity are computed as a function of probe frequency. We find that the number and positions of peaks in the response function are distinctive of the different Floquet electronic phases, and identify multiple properties with no equilibrium analog. First, for several intervals of probe frequencies, the real part of the conductivity becomes negative. We argue this is indicative of a subversion of the usual Joule heating mechanism: The Floquet drive causes the material to amplify the power of the probe, resulting in gain. Additionally, while the Hall response vanishes at equilibrium, the real and imaginary parts of the Floquet Hall conductivity are non-zero and can be as large as the longitudinal components. Lastly, driving-induced localization tends to reduce the overall magnitude of and to flatten out the optical conductivity signal. From an implementation standpoint, a major advantage of the FGAL is that the above-bandwidth driving limit is reached with photon energies that are at least twenty times lower than that required for the intrinsic material, allowing for significant band renormalization at orders-of-magnitude smaller intensities. Our work provides the necessary tools for experimentalists to map reflectance data to particular Floquet phases for this novel material.

cond-mat.mes-hall↗

arXiv2023

Simulating quantum error mitigation in fermionic encodings

The most scalable proposed methods of simulating lattice fermions on noisy quantum computers employ encodings that eliminate nonlocal operators using a constant factor more qubits and a nontrivial stabilizer group. In this work, we investigated the most straightforward error mitigation strategy using the stabilizer group, stabilizer postselection, that is very natural to the setting of fermionic quantum simulation. We numerically investigate the performance of the error mitigation strategy on a range of systems containing up to 42 qubits and on a number of fundamental quantum simulation tasks including non-equilibrium dynamics and variational ground state calculations. We find that at reasonable noise rates and system sizes, the fidelity of computations can be increased significantly beyond what can be achieved with the standard Jordan-Wigner transformation at the cost of increasing the number of shots by less than a factor of 10, potentially providing a meaningful boost to near-term quantum simulations. Our simulations are enabled by new classical simulation algorithms that scale with the logical Hilbert space dimension rather than the physical Hilbert space dimension.

quant-ph↗

arXiv2022

Quantum Computing 2022

Quantum technology is full of figurative and literal noise obscuring its promise. In this overview, we will attempt to provide a sober assessment of the promise of quantum technology with a focus on computing. We provide a tour of quantum computing and quantum technology that is aimed to be comprehensible to scientists and engineers without becoming a popular account. The goal is not a comprehensive review nor a superficial introduction but rather to serve as a useful map to navigate the hype, the scientific literature, and upcoming press releases about quantum technology and quantum computing. We have aimed to cite the most recent topical reviews, key results, and guide the reader away from fallacies and towards active discussions in the current quantum computing literature. The goal of this article was to be pedantic and introductory without compromising on the science.

quant-ph↗

arXiv2021

Floquet Graphene Antidot Lattices

We establish the theoretical foundation of the Floquet graphene antidot lattice, whereby massless Dirac fermions are driven periodically by a circularly polarized electromagnetic field, while having their motion excluded from an array of nanoholes. The properties of interest are encoded in the quasienergy spectra, which are computed non-perturbatively within the Floquet formalism. We find that a rich Floquet phase diagram emerges as the amplitude of the drive field is varied. Notably, the Dirac dispersion can be restored in real time relative to the gapped equilibrium state, which may enable the creation of an optoelectronic switch or a dynamically tunable electronic waveguide. As the amplitude is increased, the ability to shift the quasienergy gap between high-symmetry points can change which crystal momenta dominate in the scattering processes relevant to electronic transport and optical emission. Furthermore, the bands can be flattened near the $Γ$ point, which is indicative of selective dynamical localization. Lastly, quadratic and linear dispersions emerge in orthogonal directions at the $M$ point, signaling a Floquet semi-Dirac material. Importantly, all our predictions are valid for experimentally accessible near-IR radiation, which corresponds to the above bandwidth limit for the graphene antidot lattice. Cycling between engineered Floquet electronic phases may play a key role in the development of next-generation on-chip devices for optoelectronic applications.

cond-mat.mes-hall↗

arXiv2020

Achieving a quantum smart workforce

Interest in building dedicated Quantum Information Science and Engineering (QISE) education programs has greatly expanded in recent years. These programs are inherently convergent, complex, often resource intensive and likely require collaboration with a broad variety of stakeholders. In order to address this combination of challenges, we have captured ideas from many members in the community. This manuscript not only addresses policy makers and funding agencies (both public and private and from the regional to the international level) but also contains needs identified by industry leaders and discusses the difficulties inherent in creating an inclusive QISE curriculum. We report on the status of eighteen post-secondary education programs in QISE and provide guidance for building new programs. Lastly, we encourage the development of a comprehensive strategic plan for quantum education and workforce development as a means to make the most of the ongoing substantial investments being made in QISE.

physics.ed-ph↗

arXiv2020

Custom fermionic codes for quantum simulation

Simulating a fermionic system on a quantum computer requires encoding the anti-commuting fermionic variables into the operators acting on the qubit Hilbert space. The most familiar of which, the Jordan-Wigner transformation, encodes fermionic operators into non-local qubit operators. As non-local operators lead to a slower quantum simulation, recent works have proposed ways of encoding fermionic systems locally. In this work, we show that locality may in fact be too strict of a condition and the size of operators can be reduced by encoding the system quasi-locally. We give examples relevant to lattice models of condensed matter and systems relevant to quantum gravity such as SYK models. Further, we provide a general construction for designing codes to suit the problem and resources at hand and show how one particular class of quasi-local encodings can be thought of as arising from truncating the state preparation circuit of a local encoding. We end with a discussion of designing codes in the presence of device connectivity constraints.

quant-ph↗

arXiv2020

Analysis of Superfast Encoding Performance for Electronic Structure Simulations

In our recent work, we have examined various fermion to qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev Superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare it against the Jordan-Wigner (JW) transform for quantum chemistry considering the number of qubits required, the Pauli weight of terms in the transformed Hamiltonians, and the $L_1$ norm of the Hamiltonian. We considered a test set of molecular systems known as the Atomization Energy 6 (AE6) as well as Hydrogen lattices. Our results showed that the resource efficiency of OSE is strongly affected by the spatial locality of the underlying single-particle basis. We find that OSE is outperformed by JW when the orbitals in the underlying single-particle basis are highly overlapping, which limits its applicability to near-term quantum chemistry simulations utilizing standard basis sets. In contrast, when orbitals are overlapping with only few others, as is the case of Hydrogen lattices with very tight orbitals, OSE fares comparatively better. Our results illustrate the importance of choosing the right combination of basis sets and fermion to qubit mapping to get the most out of a quantum device when simulating physical systems.

quant-ph↗

arXiv2019

Basis set convergence of Wilson basis functions for electronic structure

There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of phase-space. Such phase-space localized basis functions in the form of wavelets, have been used for many years in electronic structure. In this paper, we turn to a phase-space localized basis set first introduced by K. G. Wilson. We provide the first full study of this basis and its numerical implementation. To calculate electronic energies of a variety of small molecules and states, we utilize the sum-of-products form, Gaussian quadratures, and introduce methods for selecting sample points from a grid of phase-space localized Wilson basis. Both full configuration interaction and Hartree-Fock implementations are discussed and implemented numerically. As with many grid based methods, describing both tightly bound and diffuse orbitals is challenging so we have considered augmenting the Wilson basis set as projected Slater-type orbitals. We have also compared the Wilson basis set against the recently introduced wavelet transformed Gaussians (gausslets). Throughout, we give comments on the implementation and use small atoms and molecules to illustrate convergence properties of the Wilson basis.

physics.chem-ph↗