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All sources NASA NTRS DOE OSTI

DOE OSTI2022

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Qubit coupled cluster singles and doubles variational quantum eigensolver ansatz for electronic structure calculations

Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles excitations (UCCSD) VQE ansatz has achieved high accuracy and received a lot of research interest. However, the UCCSD VQE based on fermionic excitations needs extra terms for the parity when using Jordan–Wigner transformation. Here we introduce a new VQE ansatz based on the particle preserving exchange gate to achieve qubit excitations. The proposed VQE ansatz has gate complexity up-bounded to O ( n 4 ) for all-to-all connectivity where n is the number of qubits of the Hamiltonian. Numerical results of simple molecular systems such as BeH 2 , H 2 O, N 2 , H 4 and H 6 using the proposed VQE ansatz gives very accurate results within errors about 10 -3 Hartree.

Physics↗

DOE OSTI2020

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↗

NASA NTRS2011

Modelling the Huge, Herschel-Resolved Debris Ring around HD 207129

Debris disks, which are inferred from the observed infrared excess to be ensembles of dust, rocks. and probably planetesimals, arc common features of stellar systems. As the mechanisms of their fonnation and evolution are linked to those of planetary bodies, they provide valuable infonnation. The few well-resolved debris disks are even more valuable because they can serve as modelling benchmarks and help resolve degeneracies in modelling aspects such as typical grain sizes and distances. Here, we present an analysis of the HD 207129 debris disk, based on its well-covered spectral energy distribution and Herschel/PACS images obtained in the framework of the DUNES (DUst around NEarby Stars) programme. We use an empirical power-law approach to the distribution of dust and we then model the production and removal of dust by means of collisions, direct radiation pressure, and drag forces. The resulting best-fit model contains a total of nearly 10(sup -2) Earth masses in dust, with typical grain sizes in the planetesimal beh ranging from 4 to 7 micrometers. We constrain the dynamical excitation to be low, which results in very long collisional lifetimes and a drag that notably fills the inner gap, especially at 70 micrometers. The radial distribution stretches from well within 100 AU in an unusual, outward-riSing slope towards a rather sharp outer edge at about 170-190 AU. The inner edge is therefore smoother than that reported for Fomalhaut, but the contribution from the extended halo of barely bound grains is similarly small. Both slowly self-stirring and planetary perturbations could potentially have formed and shaped this disk.

Lohne, T.↗

DOE OSTI2022

Naturally Self-Tuned Low Mass Composite Scalars

Scalar bosons composed of a pair of chiral fermions in a non-confining potential have an effective Yukawa coupling, $g$, to free external chiral fermions. At large distance a Feynman loop of external fermions generates a scale invariant potential, $V_{loop}\propto -g^2/{\rho^{2}}$, for separation $\rho$, which acts on valence fermions. This generally forces the $s$-wave ground state to deform to a static, zero mass, configuration, and for slowly running, perturbative $g$, a large external "shroud" wave function forms. This is related to old results of Landau and Lifshitz in quantum mechanics. The massless composite scalar boson ground state is then an extended object. Infra-red effects can generate a small mass for the system. This points to a perturbative BEH-boson composed of top and anti-top quarks and a novel dynamical mechanism for spontaneous electroweak symmetry breaking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1995

Scan patterns and accuracy of a Radar Wind Sensor (RAWS)

The Radar Wind Sensor (RAWS) was proposed as a complement to laser wind sensors, allowing coverage in cloudy regions excluded from laser coverage. Previous University of Kansas studies showed the feasibility of the wind measurement at various levels in the atmosphere and indicated that RAWS can also measure rain rates and ocean-surface winds. Here we discuss measurement of the wind vector in terms of the scan patterns for a conically scanned antenna. By using many measurements from cells about 66 km square and 132 km square, a least-squares algorithm gives results that are reasonable for insertion into global atmospheric models. For RAWS to be used successfully as a complement to a laser wind sensor, the design of the two sensors should be integrated and radial velocity measurements in a given atmospheric cell should be combined to get the most accurate results.

Song, Shuxian↗

DOE OSTI2024

Aqueous redox flow battery electrolytes with high chemical and electrochemical stability, high water solubility, low membrane permeability

The invention features redox flow batteries and compound useful therein as negolytes or posolytes. The batteries and compounds are advantageous in terms of being useable in water solutions at neutral pH and have extremely high capacity retention. Suitable negolytes are diquaternized bipyridines, suitable posolytes are water-soluble ferrocene derivatives.

Gordon, Roy G.↗