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Results for “quantum mechanics and quantum computing”

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.

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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

“Magic” Orientation Angles to Suppress Spin-Driven Hall Currents in Anisotropic 2D Materials with an Ideal Skyrmion Gas

The Hall effect depending on conduction electron spin projection becomes very different for anisotropic 2D crystals. In this case the spin-dependent electron current strongly determined by the orientation angle, θ, of the sample with respect to an applied electric eld. The spin-up and -down components of the direct and Hall charge currents oscillate with the angle 2θ. The direct and Hall components of the current have the structure where there are the angle-independent part, oscillation amplitude, and phase shift. All three quantitates strongly depend on the electron spin projection, electron mass ratio, and skyrmion size. We nd that there are "magic" orientation angles where the spin-up, spin-down, and total Hall currents vanish. There is a great interest in computations based on 2D materials with skyrmions. Such properties can be useful for computer logic operations based on skyrmions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electronic excited states from a variance-based contracted quantum eigensolver

Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. Here, in this paper we leverage the advantages of quantum computers to develop an algorithm for the highly accurate calculation of excited states. We solve a contracted Schrödinger equation (CSE)—a contraction (projection) of the Schrödinger equation onto the space of two electrons—whose solutions correspond identically to the ground and excited states of the Schrödinger equation. While recent quantum algorithms for solving the CSE, known as contracted quantum eigensolvers (CQE), have focused on ground states, we develop a CQE based on the variance that is designed to optimize rapidly to a ground or excited state. We apply the algorithm to compute the ground and excited states of H 2 , H 4 , and BH.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Stochastic Modeling in a Multimaterial Continuum Mixture Shock Physics Code

Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Training Restricted Boltzmann Machines With a D-Wave Quantum Annealer

Restricted Boltzmann Machine (RBM) is an energy-based, undirected graphical model. It is commonly used for unsupervised and supervised machine learning. Typically, RBM is trained using contrastive divergence (CD). However, training with CD is slow and does not estimate the exact gradient of the log-likelihood cost function. In this work, the model expectation of gradient learning for RBM has been calculated using a quantum annealer (D-Wave 2000Q), where obtaining samples is faster than Markov chain Monte Carlo (MCMC) used in CD. Training and classification results of RBM trained using quantum annealing are compared with the CD-based method. The performance of the two approaches is compared with respect to the classification accuracies, image reconstruction, and log-likelihood results. The classification accuracy results indicate comparable performances of the two methods. Image reconstruction and log-likelihood results show improved performance of the CD-based method. It is shown that the samples obtained from quantum annealer can be used to train an RBM on a 64-bit “bars and stripes” dataset with classification performance similar to an RBM trained with CD. Though training based on CD showed improved learning performance, training using a quantum annealer could be useful as it eliminates computationally expensive MCMC steps of CD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Rotating quantum turbulence in the unitary Fermi gas

Quantized vortices carry the angular momentum in rotating superfluids, and are key to the phenomenon of quantum turbulence. Advances in ultracold-atom technology enable quantum turbulence to be studied in regimes with both experimental and theoretical control, unlike the original contexts of superfluid helium experiments. While much work has been performed with bosonic systems, detailed studies of fermionic quantum turbulence are nascent, despite wide applicability to other contexts such as rotating neutron stars. In this paper, we present a large-scale study of quantum turbulence in rotating fermionic superfluids using an accurate time-dependent density functional theory called the superfluid local density approximation. We identify two different modes of turbulent decay in the dynamical equilibration of a rotating fermionic superfluid, and contrast these results with a computationally simpler description provided by the Gross-Pitaevskii equation, which we find can qualitatively reproduce these decay mechanisms if dissipation is explicitly included. These results demonstrate that dissipation mechanisms intrinsic to fermionic superfluids play a key role in differentiating fermionic from bosonic turbulence, which manifests by enhanced damping of Kelvin waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Breaking a dative bond with mechanical forces

Bond breaking and forming are essential components of chemical reactions. Recently, the structure and formation of covalent bonds in single molecules have been studied by non-contact atomic force microscopy (AFM). Here, we report the details of a single dative bond breaking process using non-contact AFM. The dative bond between carbon monoxide and ferrous phthalocyanine was ruptured via mechanical forces applied by atomic force microscope tips; the process was quantitatively measured and characterized both experimentally and via quantum-based simulations. Our results show that the bond can be ruptured either by applying an attractive force of ~150 pN or by a repulsive force of ~220 pN with a significant contribution of shear forces, accompanied by changes of the spin state of the system. Our combined experimental and computational studies provide a deeper understanding of the chemical bond breaking process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermalization from quantum entanglement: Jet simulations in the massive Schwinger model

We investigate the emergence of thermalization in a quantum-field-theoretic model mimicking the production of jets in QCD: the massive lattice Schwinger model coupled to external sources. Specifically, we compute the expectation values of local operators as functions of time and compare them to their thermal counterparts, quantify the overlap between the evolving density matrix and the thermal one, and compare the dynamics of the energy-momentum tensor to predictions from relativistic hydrodynamics. Through these studies, we find that the system approaches thermalization at late times and elucidate the mechanisms by which quantum entanglement drives thermalization in closed field-theoretic systems. Our results show how thermodynamic behavior emerges in real time from unitary quantum dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Exact spectral gaps of random one-dimensional quantum circuits

The spectral gap of local random quantum circuits is a fundamental property that determines how close the moments of the circuit's unitaries match those of a Haar random distribution. When studying spectral gaps, it is common to bound these quantities using tools from statistical mechanics or via quantum information-based inequalities. Here, by focusing on the second moment of one-dimensional unitary circuits where nearest-neighboring gates act on sets of qudits (with open and closed boundary conditions), we show that one can exactly compute the associated spectral gaps. Indeed, having access to their functional form allows us to prove several important results, such as the fact that the spectral gap for closed boundary condition is exactly the square of the gap for open boundaries, as well as improve on previously known bounds for approximate design convergence. Finally, we verify our theoretical results by numerically computing the spectral gap for systems of up to 70 qubits, as well as comparing them to gaps of random orthogonal and symplectic circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Illuminating Ligand Field Contributions to Molecular Qubit Spin Relaxation via T 1 Anisotropy

Electron spin relaxation in paramagnetic transition metal complexes constitutes a key limitation on the growth of molecular quantum information science. However, there exist very few experimental observables for probing spin relaxation mechanisms, leading to a proliferation of inconsistent theoretical models. Here we demonstrate that spin relaxation anisotropy in pulsed electron paramagnetic resonance is a powerful spectroscopic probe for molecular spin dynamics across a library of highly coherent Cu(II) and V(IV) complexes. Here, neither the static spin Hamiltonian anisotropy nor contemporary computational models of spin relaxation are able to account for the experimental T 1 anisotropy. Through analysis of the spin-orbit coupled wavefunctions, we derive an analytical theory for the T 1 anisotropy that accurately reproduces the average experimental anisotropy of 2.5. Furthermore, compound-by-compound deviations from the average anisotropy provide a promising approach for observing specific ligand field and vibronic excited state coupling effects on spin relaxation. Finally, we present a simple density functional theory workflow for computationally predicting T 1 anisotropy. Analysis of spin relaxation anisotropy leads to deeper fundamental understanding of spin-phonon coupling and relaxation mechanisms, promising to complement temperature-dependent relaxation rates as a key metric for understanding molecular spin qubits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The multichannel i -propyl + O2 reaction system: A model of secondary alkyl radical oxidation

The i-propyl + O2 reaction mechanism has been investigated by definitive quantum chemical methods to establish this system as a benchmark for the combustion of secondary alkyl radicals. Focal point analyses extrapolating to the ab initio limit were performed based on explicit computations with electron correlation treatments through coupled cluster single, double, triple, and quadruple excitations and basis sets up to cc-pV5Z. The rigorous coupled cluster single, double, and triple excitations/cc-pVTZ level of theory was used to fully optimize all reaction species and transition states, thus, removing some substantial flaws in reference geometries existing in the literature. The vital i-propylperoxy radical (MIN1) and its concerted elimination transition state (TS1) were found 34.8 and 4.4 kcal mol−1 below the reactants, respectively. Two β-hydrogen transfer transition states (TS2, TS2′) lie above the reactants by (1.4, 2.5) kcal mol−1 and display large Born–Oppenheimer diagonal corrections indicative of nearby surface crossings. An α-hydrogen transfer transition state (TS5) is discovered 5.7 kcal mol−1 above the reactants that bifurcates into equivalent α-peroxy radical hanging wells (MIN3) prior to a highly exothermic dissociation into acetone + OH. The reverse TS5 → MIN1 intrinsic reaction path also displays fascinating features, including another bifurcation and a conical intersection of potential energy surfaces. An exhaustive conformational search of two hydroperoxypropyl (QOOH) intermediates (MIN2 and MIN3) of the i-propyl + O2 system located nine rotamers within 0.9 kcal mol−1 of the corresponding lowest-energy minima.

Chemistry↗
DOE OSTI2025

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗
DOE OSTI2022

Photoproduction of pion pairs at high energy and small angles

Here, we explore the photoproduction mechanisms for charged and neutral pion pairs off a heavy nucleus at threshold. We calculate the production of charged pairs in the Coulomb field of the nucleus in the Born approximation using explicit expressions for the differential cross sections and their connection with the total cross section σ(γγ→π + π - ). The production of σ mesons at threshold and their subsequent decay into pions is an important mechanism and is investigated quantitatively in a framework that can be used for both charged and neutral pions. σ mesons can be produced via electromagnetic (photon exchange) or strong (ω exchange) interactions. For neutral pions, another production mechanism consists of the two-step process where charged pions are produced first and then charge exchange into two neutral pions. Differential and total cross sections are computed for each production mechanism.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Development of Quantum Interconnects (QuICs) for Next-Generation Information Technologies

Just as “classical” information technology rests on a foundation built of interconnected information-processing systems, quantum information technology (QIT) must do the same. A critical component of such systems is the “interconnect,” a device or process that allows transfer of information between disparate physical media, for example, semiconductor electronics, individual atoms, light pulses in optical fiber, or microwave fields. While interconnects have been well engineered for decades in the realm of classical information technology, quantum interconnects (QuICs) present special challenges, as they must allow the transfer of fragile quantum states between different physical parts or degrees of freedom of the system. The diversity of QIT platforms (superconducting, atomic, solid-state color center, optical, etc.) that will form a “quantum internet” poses additional challenges. As quantum systems scale to larger size, the quantum interconnect bottleneck is imminent, and is emerging as a grand challenge for QIT. For these reasons, it is the position of the community represented by participants of the NSF workshop on “Quantum Interconnects” that accelerating QuIC research is crucial for sustained development of a national quantum science and technology program. Given the diversity of QIT platforms, materials used, applications, and infrastructure required, a convergent research program including partnership between academia, industry, and national laboratories is required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Architecture for Quantum-in-the Loop Real-Time Simulations for Designing Resilient Smart Grids

With the power grid growing more complex every day with the inclusion of new sensors and regulatory approvals that enable end-users and small local developers to participate in the grid, it is becoming challenging for conventional smart grid simulation, emulation, and testing technologies to keep up. In this work, we propose that quantum-encoded real-time simulations can be helpful under the new paradigm and operational circumstances to solve optimization problems for power grids. By leveraging the principles of quantum mechanics, the proposed quantum-in-loop (QIL) framework will enable better and faster optimization solutions based on real-world, real-time data streams, facilitating the real-time planning and operations of electrical grids that rely on millions of distributed sensors and controllers. Furthermore, QIL will allow researchers and engineers to assist utilities in designing, developing, and de-risking algorithms to optimize power grid operation and resilience by considering inputs from millions of grid-connected devices. QIL framework is being developed to have a self-limiting triage mechanism, which will help engineers and practitioners identify fundamental physical limits on quantum processors, revealing what quantum algorithms can and cannot do in utility-specific use cases and must continue to count on classical high-performance computing infrastructure.

digital real-time simulation↗
DOE OSTI2020

Holographic scattering requires a connected entanglement wedge

In AdS/CFT, there can exist local 2-to-2 bulk scattering processes even when local scattering is not possible on the boundary; these have previously been studied in con- nection with boundary correlation functions. We show that boundary regions associated with these scattering configurations must have O(1/G N ) mutual information, and hence a connected entanglement wedge. One of us previously argued for this statement from the boundary theory using operational tools in quantum information theory. We improve that argument to make it robust to small errors and provide a proof in the bulk using focusing arguments in general relativity. We also provide a direct link to entanglement wedge reconstruction by showing that the bulk scattering region must lie inside the con- nected entanglement wedge. Our construction implies the existence of nonlocal quantum computation protocols that are exponentially more efficient than the optimal protocols currently known.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A linear response framework for quantum simulation of bosonic and fermionic correlation functions

Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green’s functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum state preparation and nonunitary evolution with diagonal operators

Realizing nonunitary transformations on unitary-gate-based quantum devices is critically important for simulating a variety of physical problems, including open quantum systems and subnormalized quantum states. Here, we present a dilation-based algorithm to simulate nonunitary operations using probabilistic quantum computing with only one ancilla qubit. We utilize the singular-value decomposition (SVD) to decompose any general quantum operator into a product of two unitary operators and a diagonal nonunitary operator, which we show can be implemented by a diagonal unitary operator in a one-qubit dilated space. While dilation techniques increase the number of qubits in the calculation, and thus the gate complexity, our algorithm limits the operations required in the dilated space to a diagonal unitary operator, which has known circuit decompositions. We use this algorithm to prepare random subnormalized two-level states on a quantum device with high fidelity. Furthermore, we present the accurate nonunitary dynamics of two-level open quantum systems in a dephasing channel and an amplitude-damping channel computed on a quantum device. The algorithm presented will be most useful for implementing general nonunitary operations when the SVD can be readily computed, which is the case for most operators in the noisy intermediate-scale quantum computing era.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗