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At least 91 records · Page 5

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↗

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules

We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H 2 , LiH, and BeH 2 . The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗

Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hybrid Quantum-Classical Eigensolver without Variation or Parametric Gates

The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here, we present a process for obtaining the eigenenergy spectrum of electronic quantum systems. This is achieved by projecting the Hamiltonian of a quantum system onto a limited effective Hilbert space specified by a set of computational bases. From this projection, an effective Hamiltonian is obtained. Furthermore, a process for preparing short depth quantum circuits to measure the corresponding diagonal and off-diagonal terms of the effective Hamiltonian is given, whereby quantum entanglement and ancilla qubits are used. The effective Hamiltonian is then diagonalized on a classical computer using numerical algorithms to obtain the eigenvalues. The use case of this approach is demonstrated for ground state and excited states of BeH2 and LiH molecules, and the density of states, which agrees well with exact solutions. Additionally, hardware demonstration is presented using IBM quantum devices for H2 molecule.

Jouzdani, Pejman (ORCID:0000000256470381)↗

Electronic states of molecules. II.

Self consistent field molecular orbital method in LCAO /linear combination of atomic orbitals/ approximation applied to LiH ground state for potential energy curve

Hanley, M. J.↗

Thermionic reactor power system: Effects of radiation on integration with Manned Space Station

The application of a thermionic reactor power system to the modular space station is described. The nominal net power is 40 kWe, with the power system designed to be applicable over the power range from 25 to 60 kWe. The power system is designed to be launched by the space shuttle. Radiation protection is provided by LiH neutron shielding and W gamma shielding in a shaped 4 pion configuration, i.e., the reactor is shielded on all sides but not to equal extent. Isodose contours are presented for the region around the modular space station. Levels and spectral distribution of radiation are given for later evaluation of effects on space station experiments. Parametric data on the effects of separation distance on power system mass are presented.

Gietzen, A. J.↗

Correlation of materials properties with the atomic density concept

Progress is described in developing, through mathematical expressions, values for the parameters which apparently determine the values of atomic density, melting point, and principal elastic constant for the alkali halides. This necessarily required the review and refinement of these data for the monohalides in general and for LiH. A more sensitive and dimensionless expression of the mass factor appears to have promise and a still more sensitive one is suggested for future study. A periodicity factor based on inert gas core configuration has been suggested to replace the atomic number previously used.

Bradstreet, S. W.↗

Analysis of temperature and pressure distribution of containers for nuclear waste material disposal in space

A computer program was adapted from a previous generation program to analyze the temperature and internal pressure response of a radioactive nuclear waste material disposal container following impact on the earth. This program considers component melting, LiH dissociation, temperature dependent properties and pressure and container stress response. Analyses were performed for 21 cases with variations in radioactive power level, container geometry, degree of deformation of the container, degree of burial and soil properties. Results indicated that the integrity of SS-316 containers could be maintained with partial burials of either underformed or deformed containers. Results indicated that completely buried waste containers, with power levels above 5 kW, experienced creep stress rupture failures in 4 to 12 days.

Vanbibber, L. E.↗

Effect of reactor coolant radioactivity upon configuration feasibility for a nuclear electric propulsion vehicle

A preliminary shielding analysis was carried out for a conceptual nuclear electric propulsion vehicle designed to transport payloads from low earth orbit to synchronous orbit. The vehicle employed a thermionic nuclear reactor operating at 1575 kilowatts and generated 120 kilowatts of electricity for a round-trip mission time of 2000 hours. Propulsion was via axially directed ion engines employing 3300 pounds of mercury as a propellant. The vehicle configuration permitted a reactor shadow shield geometry using LiH and the mercury propellant for shielding. However, much of the radioactive NaK reactor coolant was unshielded and in close proximity to the power conditioning electronics. An estimate of the radioactivity of the NaK coolant was made and its unshielded dose rate to the power conditioning equipment calculated. It was found that the activated NaK contributed about three-fourths of the gamma dose constraint. The NaK dose was considered a sufficiently high fraction of the allowable gamma dose to necessitate modifications in configuration.

Soffer, L.↗

Lithium hydride - A space age shielding material

Men and materials performing in the environment of an operating nuclear reactor require shielding from the escaping neutron particles and gamma rays. For efficient shielding from gamma rays, dense, high atomic number elements such as iron, lead, or tungsten are required, whereas light, low atomic number elements such as hydrogen, lithium, or beryllium are required for efficient neutron shielding. The use of lithium hydride (LiH) as a highly efficient neutron-shielding material is considered. It contains, combined into a single, stable compound, two of the elements most effective in attenuating and absorbing neutrons.

Welch, F. H.↗

Technical and economic aspects of hydrogen storage in metal hydrides

The recovery of hydrogen from such metal hydrides as LiH, MgH2, TiH2, CaH2 and FeTiH compounds is studied, with the aim of evaluating the viability of the technique for the storage of hydrogen fuel. The pressure-temperature dependence of the reactions, enthalpies of formation, the kinetics of the hydrogen absorption and desorption, and the mechanical and chemical stability of the metal hydrides are taken into account in the evaluation. Economic aspects are considered. Development of portable metal hydride hydrogen storage reservoirs is also mentioned.

Schmitt, R.↗

Ionic bond effects on the mean excitation energy for stopping power

Molecular mean excitation energies for ionic bonded molecules calculated according to the local plasma approximation are compared to the Bragg rule. Adjustments of 15% are calculated for LiF in agreement with experiments while 6% adjustments are predicted for HF and 3% for LiH.

Wilson, J. W.↗

Determination of accurate dissociation limits and interatomic interactions at large internuclear distances

This paper illustrates (using the molecules LiH, Li2 and Na2) how laser-induced fluorescence can be used to greatly expand the range of observed vibrational levels in ground electronic states. This expanded vibrational range leads to the determination of virtually the full well of the potential energy curve. This also leads to improved determination of the dissociation limit and serves as a severe test for highly accurate ab initio calculations now available for many small molecules.

Stwalley, W. C.↗

Laboratory submillimeter transition frequencies of Li-7H and Li-6H

The fundamental (J = 1 - 0) rotational transition frequencies of Li-7H and Li-6H in their ground (v = 0) vibrational states and of Li-7H in its first excited (v = 1) vibrational state have been measured in the laboratory. Use of these transition frequencies should permit astronomical investigations of LiH abundances in red giant stars of high lithium abundance.

Plummer, G. M.↗

Ion formation by electron impact

Dissociative attachment and polar dissociation cross sections were measured for the following molecules: HC1, NO, N2O, C6H6, SiH4, Si2H6, and LiH. Direct ionization and dissociative ionization cross sections were determined for the following molecules: H2, D2, N2, O2, He, Ne, Ar, Kr, Xe, H2O, Co, CO2, CH4, SiH4, Sih4, Si2H6, N2*, and NH3. An experimental apparatus for a pulsed extraction technique was fabricated and successfully tested.

Srivastava, Santosh K.↗

Shielding analysis for a manned Mars rover powered by an SP-100 type reactor

Shield design is one of the most crucial tasks in the integration of a nuclear reactor power system to a manned Mars rover. A multilayered W and LiH shield is found to minimize the shield mass and satisfy the dose rate limit of 30 rem/y to the rover crew. The effect on dose rate of tungsten layers thicknesses and position within the lithium hydride shields is investigated. Due to the large cross section for the W (n,gamma) reaction, secondary gammas become a significant radiation source. The man-rated shield mass for the Mars rover vehicle is correlated to the reactor thermal power. The correlation fits to within 9 percent of the calculated shield mass and results in an uncertainty of below 4 percent in the overall rover mass. The shield mass varied from 8600 kg to 20580 kg for a reactor thermal power of 100 to 1000 kW(t), respectively.

Morley, Nicholas J.↗

Innovative Research Program: Supershields for Gamma-Ray Astronomy

The supershield project evaluated the importance of novel shield configurations for suppressing neutron induced background in new classes of gamma-ray detectors such as CZT. The basic concept was to use a two-part shield. The outer shield material heavily moderates the incoming neutron spectrum. This moderated neutron beam is then more easily absorbed by the inner material, which is an efficient neutron absorber. This approach is, in principle, more efficient than that in previous attempts to make neutron shields. These previous attempts involved biatomic, monlithic shields (eg. LiH) in which the shield consisted of a single material but with two types of atoms - one for moderating and one for absorbing. The problem with this type of monolithic shield is that moderating neutrons, without the efficient absorption of them, leads to the leakage into the detector of neutrons with a low energy component (approx. 10-100 KeV). These energy neutrons are particularly problematic for many types of detectors. The project was roughly divided into phases. In the first phase we attempted to carefully define the neutron source function incident on any space instrument. This is essential since the design of any shield depends on the shape of the incident neutron spectrum. We found that approximations commonly used in gamma-ray astronomy for photon background is inadequate. In addition, we found that secondary neutrons produced in any passive shield, and dominated by inelastic neutron scattering, are far more important than background due to neutron activation. The second phase of our work involved design of supershield geometries (one and three dimensional) in order to compare different shield configurations and materials for their effectiveness as neutron shields. Moreover we wanted to compare these supershields with previous neutron shields to confirm the performance differences between the supershield (two material) and monolithic (one material) designs and to understand the physics origins of these differences more clearly. The third phase of the supershield program involved the benchmarking of the supershield designs through direct experimental verification. This required fabricating various supershields and exposing them to beams of neutrons to directly characterize their performance. With explicit verification that our modeling procedures can be used with confidence, we are now in a position to design shields for realistic space geometries. Using the supershield modeling capacity developed as part of this program we are attempting to evaluate their utility for a specific proposed mission--the Energetic X-ray Imaging Survey Telescope (EXIST). It is anticipated that this experiment, which is limited by internal background at high energies, might benefit from a neutron shield.

Hailey, Charles J.↗