Search NASA⌕ Search

SEARCH · Search NASA

Results for “quantum computing for simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum state preparation by adiabatic evolution with custom gates

Quantum state preparation by adiabatic evolution is currently rendered ineffective by the long implementation times of the underlying quantum circuits, comparable to the decoherence time of present and near-term quantum devices. These implementation times can be significantly reduced by realizing these circuits with custom gates. Using classical computing, we model the output of a realistic two-qubit processor implementing the adiabatic evolution of a two-spin system by means of custom gates. This modeled output is then compared with the results of quantum simulations solving the same problem on IBM Quantum (IBMQ) systems. Additionally, when used to emulate the behavior of the IBMQ quantum circuit, our realistic model yields state fidelities ranging from 65% to 85%, similar to the actual performance of a diverse set of IBMQ devices. When we reduced the implementation time by using custom gates, however, the loss of fidelity was reduced by at least a factor of 4, allowing us to accurately extract the energy of the target state. This improvement is enough to render adiabatic evolution useful for quantum state preparation for small systems or as a preconditioner for other state preparation methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Improving the efficiency of learning-based error mitigation

Error mitigation will play an important role in practical applications of near-term noisy quantum computers. Current error mitigation methods typically concentrate on correction quality at the expense of frugality (as measured by the number of additional calls to quantum hardware). To fill the need for highly accurate, yet inexpensive techniques, we introduce an error mitigation scheme that builds on Clifford data regression (CDR). The scheme improves the frugality by carefully choosing the training data and exploiting the symmetries of the problem. We test our approach by correcting long range correlators of the ground state of XY Hamiltonian on IBM Toronto quantum computer. We find that our method is an order of magnitude cheaper while maintaining the same accuracy as the original CDR approach. The efficiency gain enables us to obtain a factor of 10 improvement on the unmitigated results with the total budget as small as 2 ⋅ 10 5 shots. Furthermore, we demonstrate orders of magnitude improvements in frugality for mitigation of energy of the LiH ground state simulated with IBM's Ourense-derived noise model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Velocity circulation intermittency in finite-temperature turbulent superfluid helium

We study intermittency of circulation moments in turbulent superfluid helium by using experimental grid turbulence and numerical simulations of the Hall-Vinen-Bekarevich-Khalatnikov model. More precisely, we compute the velocity circulation Γ r in loops of size r laying in the inertial range. For both experimental and numerical data, the circulation variance shows a clear Kolmogorov scaling < $Γ$$^2_r$ > ~ r 8/3 in the inertial range, independently of the temperature. Scaling exponents of high-order moments are comparable, within error bars, to previously reported anomalous circulation exponents in classical turbulence and low-temperature quantum turbulence numerical simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Discontinuous Galerkin discretization for quantum simulation of chemistry

All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum chemistry calculations—on both classical and quantum computers. Despite their ability to describe essential physics with relatively few basis functions, these representations can suffer from a quartic growth of the number of integrals. Recent results have shown that, for some quantum and classical algorithms, moving to representations with diagonal two-body operators can result in dramatically lower asymptotic costs, even if the number of functions required increases significantly. We introduce a way to interpolate between the two regimes in a systematic and controllable manner, such that the number of functions is minimized while maintaining a block-diagonal structure of the two-body operator and desirable properties of an original, primitive basis. Techniques are analyzed for leveraging the structure of this new representation on quantum computers. Empirical results for hydrogen chains suggest a scaling improvement from O(N 4.5 ) in molecular orbital representations to O(N 2.6 ) in our representation for quantum evolution in a fault-tolerant setting, and exhibit a constant factor crossover at 15 to 20 atoms. Moreover, we test these methods using modern density matrix renormalization group methods classically, and achieve excellent accuracy with respect to the complete basis set limit with a speedup of 1–2 orders of magnitude with respect to using the primitive or Gaussian basis sets alone. These results suggest our representation provides significant cost reductions while maintaining accuracy relative to molecular orbital or strictly diagonal approaches for modest-sized systems in both classical and quantum computation for correlated systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simultaneous stoquasticity

Stoquastic Hamiltonians play a role in the computational complexity of the local Hamiltonian problem as well as the study of classical simulability. In particular, stoquastic Hamiltonians can be straightforwardly simulated using Monte Carlo techniques. We address the question of whether two or more Hamiltonians may be made simultaneously stoquastic via a unitary transformation. This question has important implications for the complexity of simulating quantum annealing where quantum advantage is related to the stoquasticity of the Hamiltonians involved in the anneal. We find that for almost all problems no such unitary exists and show that the problem of determining the existence of such a unitary is equivalent to identifying if there is a solution to a system of polynomial (in)equalities in the matrix elements of the initial and transformed Hamiltonians. Furthermore, solving such a system of equations is NP-hard. We highlight a geometric understanding of this problem in terms of a collection of generalized Bloch vectors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

ExaTN: Scalable GPU-Accelerated High-Performance Processing of General Tensor Networks at Exascale

We present ExaTN (Exascale Tensor Networks), a scalable GPU-accelerated C++ library which can express and process tensor networks on shared- as well as distributed-memory high-performance computing platforms, including those equipped with GPU accelerators. Specifically, ExaTN provides the ability to build, transform, and numerically evaluate tensor networks with arbitrary graph structures and complexity. It also provides algorithmic primitives for the optimization of tensor factors inside a given tensor network in order to find an extremum of a chosen tensor network functional, which is one of the key numerical procedures in quantum many-body theory and quantum-inspired machine learning. Numerical primitives exposed by ExaTN provide the foundation for composing rather complex tensor network algorithms. We enumerate multiple application domains which can benefit from the capabilities of our library, including condensed matter physics, quantum chemistry, quantum circuit simulations, as well as quantum and classical machine learning, for some of which we provide preliminary demonstrations and performance benchmarks just to emphasize a broad utility of our library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sparsity-Independent Lyapunov Exponent in the Sachdev-Ye-Kitaev Model

The saturation of a recently proposed universal bound on the Lyapunov exponent has been conjectured to signal the existence of a gravity dual. This saturation occurs in the low-temperature limit of the dense Sachdev-Ye-Kitaev (SYK) model, N Majorana fermions with q body ( q > 2 ) infinite-range interactions. We calculate certain out-of-time-order correlators (OTOCs) for N ≤ 64 fermions for a highly sparse SYK model and find no significant dependence of the Lyapunov exponent on sparsity up to near the percolation limit where the Hamiltonian breaks up into blocks. This provides strong support to the saturation of the Lyapunov exponent in the low-temperature limit of the sparse SYK. A key ingredient to reaching N = 64 is the development of a novel quantum spin model simulation library that implements highly optimized matrix-free Krylov subspace methods on graphical processing units. This leads to a significantly lower simulation time as well as vastly reduced memory usage over previous approaches, while using modest computational resources. Strong sparsity-driven statistical fluctuations require both the use of a much larger number of disorder realizations with respect to the dense limit and a careful finite size scaling analysis. The saturation of the bound in the sparse SYK points to the existence of a gravity analog that would enlarge substantially the number of field theories with this feature. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges in quantum chemistry, physics, and material science. Proof-of-principle quantum chemistry simulations for small molecules have been demonstrated on NISQ devices. While several approaches have been theoretically proposed for correlated materials, NISQ simulations of interacting periodic models on current quantum devices have not yet been demonstrated. Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach. We implement this framework on Rigetti quantum processing units (QPUs) and apply it to the periodic Anderson model, which describes a correlated heavy electron band hybridizing with noninteracting conduction electrons. Our simulation results quantitatively reproduce the known ground state quantum phase diagram including metallic, Kondo and Mott insulating phases. This is the first fully self-consistent hybrid quantum-classical simulation of an infinite correlated lattice model executed on QPUs, demonstrating that the Gutzwiller hybrid quantum-classical embedding framework is a powerful approach to simulate correlated materials on NISQ hardware. This benchmark study also puts forth a concrete pathway towards practical quantum advantage on NISQ devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Density functional based methods for light harvesting molecules

The goal of the proposal was to computationally study the photoinduced charge transfer excited states of organic molecules. The systems of interest are the large organic supramolecules that have potential for photovoltaic applications. The simulation of the charge transfer excited states in large supramolecular assemblies require quantum mechanical methods that can be applied to systems with hundreds of atoms. Through this project we have implemented a perturbative delta-self-consistent field method that can easily describe the charge transfer excited states with regular density functionals without range separation. The cost of the calculations of an excited state is similar to that of the ground state. The method also allows for calculation of the energy gradients of the excited state. The developed method was applied to study a number of different supramolecular systems containing hundreds of atoms with excellent agreement with experiment. The absorption characteristics and the influence of density functional approximations were also examined. These led to several studies on the variety of organic electron donor and acceptor molecules. Apart from these developments through this project we also improved the code capabilities by implementing new meta-GGA functionals. This was a major step since the code is purely density functional and earlier the functional capabilities were limited only to generalized gradient approximations. A total of 23 peer-reviewed publications in top chemical physics journals resulted from this grant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dissipative ground state preparation in ab initio electronic structure theory

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

Quantum chemistry↗
DOE OSTI2021

Impacts of noise and structure on quantum information encoded in a quantum memory

As larger, higher-quality quantum devices are built and demonstrated in quantum information applications, such as quantum computation and quantum communication, the need for high-quality quantum memories to store quantum states becomes ever more pressing. Future quantum devices likely will use a variety of physical hardware, some being used primarily for processing of quantum information and others for storage. Here we study the correlation of the structure of quantum information with physical noise models of various possible quantum memory implementations. Through numerical simulation of different noise models and approximate analytical formulas applied to a variety of interesting quantum states, we provide comparisons between quantum hardware with different structure, including both qubit- and qudit-based quantum memories. Our findings point to simple, experimentally relevant formulas for the relative lifetimes of quantum information in different quantum memories and have relevance to the design of hybrid quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Tough Errors are no Match (TEAM): Optimizing the Quantum Compiler for Noise Resilience

This project builds toward a comprehensive error-mitigating toolkit that makes quantum programming more robust and adaptive to the noisy, resource-limited nature of today’s quantum hardware. To that end, it integrates established error-mitigation methods — such as zero-noise extrapolation and dynamical decoupling — directly into compiler infrastructures. These techniques will be packaged as modules that can automatically adjust and combine based on performance analysis, enabling compilers to explore large design spaces and produce optimized, low-noise quantum programs with minimal manual intervention. In parallel, this project also explores new approaches to analog quantum programming or quantum simulation, and has developed the programming language SimuQ which treats quantum Hamiltonian evolution as the central object.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Dynamical Anyon Generation in Kitaev Honeycomb Non-Abelian Spin Liquids

Relativistic Mott insulators known as “Kitaev materials” potentially realize spin liquids hosting non-Abelian anyons. Motivated by fault-tolerant quantum-computing applications in this setting, we introduce a dynamical anyon-generation protocol that exploits universal edge physics. The setup features holes in the spin liquid, which define energetically cheap locations for non-Abelian anyons, connected by a narrow bridge that can be tuned between spin liquid and topologically trivial phases. We show that modulating the bridge from trivial to spin liquid over intermediate time scales—quantified by analytics and extensive simulations—deposits non-Abelian anyons into the holes with O(1) probability. The required bridge manipulations can be implemented by integrating the Kitaev material into magnetic tunnel junction arrays that engender locally tunable exchange fields. Combined with existing readout strategies, our protocol reveals a path to topological qubit experiments in Kitaev materials at zero applied magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

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

Abstract The ability to efficiently load functions on quantum computers with high fidelity is essential for many quantum algorithms, including those for solving partial differential equations and Monte Carlo estimation. In this work, we introduce the Fourier series loader (FSL) method for preparing quantum states that exactly encode multi-dimensional Fourier series using linear-depth quantum circuits. Specifically, the FSL method prepares a (Dn)-qubit state encoding the 2 Dn -point uniform discretization of aD-dimensional function specified by aD-dimensional Fourier series. A free parameter,m, which must be less thann, 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 ) + ⌈ log 2 ( n − m ) ⌉ + 2 D ( m + 1 ) + 2 − 2 D ( 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. The FSL circuit consists of at most D n + 2 D ( m + 1 ) + 1 − 1 single-qubit and D n ( n + 1 ) / 2 + 2 D ( m + 1 ) + 1 − 3 D ( m + 1 ) − 2 two-qubit gates; we present a classical compilation algorithm with runtime O ( 2 3 D ( 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 H1-1 and H1-2 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 ≈99%, and a 2D function on 10 qubits with a classical fidelity ≈94%.

Physics↗
DOE OSTI2023

Nuclear–Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics

Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in the condensed phase is key for studying biologically and chemically important processes such as proton transfer and proton-coupled electron transfer reactions. Herein, the real-time nuclear–electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) approach is combined with a hybrid quantum mechanical/molecular mechanical (QM/MM) strategy to enable the accurate description of coupled nuclear–electronic quantum dynamics in the presence of heterogeneous environments such as solvent or proteins. The densities of the electrons and quantum protons are propagated in real time, while the other nuclei are propagated classically on the instantaneous electron–proton vibronic surface. This approach is applied to phenol bound to lysozyme, intramolecular proton transfer in malonaldehyde, and nonequilibrium excited-state intramolecular proton transfer in o-hydroxybenzaldehyde. Furthermore, these examples illustrate that the RT-NEO-TDDFT framework, coupled with an atomistic representation of the environment, allows the simulation of condensed-phase systems that exhibit significant nuclear quantum effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum subspace expansion in the presence of hardware noise

Finding ground state energies on current quantum processing units (QPUs) using algorithms such as the variational quantum eigensolver (VQE) continues to pose challenges. Hardware noise severely affects both the expressivity and trainability of parameterized quantum circuits, limiting them to shallow depths in practice. Here, we demonstrate that both issues can be addressed by synergistically integrating VQE with a quantum subspace expansion, allowing for an optimal balance between quantum and classical computing capabilities and costs. We perform a systematic benchmark analysis of the iterative quantum-assisted eigensolver in the presence of hardware noise. We determine ground state energies of 1D and 2D mixed-field Ising spin models on noisy simulators and the IBM QPUs ibmq_quito (5 qubits) and ibmq_guadalupe (16 qubits). To maximize accuracy, we propose a suitable criterion to select the subspace basis vectors according to the trace of the noisy overlap matrix. Finally, we show how to systematically approach the exact solution by performing controlled quantum error mitigation based on probabilistic error reduction on the noisy backend fake_guadalupe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Digitization of scalar fields for quantum computing

Qubit, operator, and gate resources required for the digitization of lattice λΦ 4 scalar field theories onto quantum computers are considered, building upon the foundational work by Jordan et al. [Quantum Inf. Comput. 14, 1014 (2014); Science 336, 1130 (2012)], with a focus towards noisy intermediate-scale quantum devices. The Nyquist-Shannon sampling theorem, introduced in this context by Macridin et al. [Phys. Rev. A 98, 042312 (2018)] building on the work of Somma [Quantum Inf. Comput. 16, 1125 (2016)], provides a guide with which to evaluate the efficacy of two field-space bases, the eigenstates of the field operator, as used by Jordan et al., and eigenstates of a harmonic oscillator, to describe ( 0 + 1 )- and ( d + 1 )-dimensional scalar field theory. We show how techniques associated with improved actions, which are heavily utilized in lattice QCD calculations to systematically reduce lattice-spacing artifacts, can be used to reduce the impact of the field digitization in λΦ 4 , but are found to be inferior to a complete digitization improvement of the Hamiltonian using a quantum Fourier transform. When the Nyquist-Shannon sampling theorem is satisfied, digitization errors scale as | log | log | ε dig | | | ~ n Q (number of qubits describing the field at a given spatial site) for the low-lying states, leaving the familiar power-law lattice-spacing and finite-volume effects that scale as | log | ε latt | | ~ N Q (total number of qubits in the simulation). For localized (delocalized) field-space wave functions, it is found that n Q ~ 4 ( 7 ) qubits per spatial lattice site are sufficient to reduce theoretical digitization errors below error contributions associated with approximation of the time-evolution operator and noisy implementation on near-term quantum devices. Only classical computing resources have been used to obtain the results presented in this work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗