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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempirical OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.

Dral, Pavlo O.↗
DOE OSTI2020

Calculated Reduction Potentials of Electrolyte Species in Lithium–Sulfur Batteries

In this work, reduction potentials of electrolyte molecules in the lithium–sulfur (Li/S) battery and their variations in several solvent environments are studied using the density functional theory method with Dunning’s triple-ζ correlation consistent basis set. Reliable reduction potential values are key for electrolyte additive design needed for suppressing polysulfide dissolution shuttle mechanism, resulting in poor cycle performance and severe self-discharge of the Li/S battery. Although isolated electrolyte molecules have reduction potentials outside the operating voltage range of the Li/S battery, complexation with other electrolyte species enables the electrolyte molecules to be reduced within the operating voltage range. Among the electrolyte species considered in this study, bis(fluorosulfonyl)imide (FSI – ) and fluoroethylene carbonate (FEC) yield reduction potentials within the expected range, suggesting the development of fluorine-containing additives as a promising line of research.

25 ENERGY STORAGE↗
DOE OSTI2015

Laser-induced ultrafast demagnetization time and spin moment in ferromagnets: First-principles calculation

When a laser pulse excites a ferromagnet, its spin undergoes a dramatic change. The initial demagnetization process is very fast. Experimentally, it is found that the demagnetization time is related to the spin moment in the sample. In this study, we employ the first-principles method to directly simulate such a process. We use the fixed spin moment method to change the spin moment in ferromagnetic nickel, and then we employ the Liouville equation to couple the laser pulse to the system. We find that in general the dependence of demagnetization time on the spin moment is nonlinear: It decreases with the spin moment up to a point, after which an increase with the spin moment is observed, followed by a second decrease. To understand this, we employ an extended Heisenberg model, which includes both the exchange interaction and spin-orbit coupling. The model directly links the demagnetization rate to the spin moment itself and demonstrates analytically that the spin relaxes more slowly with a small spin moment. A future experimental test of our predictions is needed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Design calculations for a xenon plasma x-ray shield to protect the NIF optical Thomson scattering diagnostic

An Optical Thomson Scattering (OTS) diagnostic is currently being developed for the National Ignition Facility (NIF) at Lawrence Livermore National Laboratory. This diagnostic is designed to make measurements of the hohlraum plasma parameters, such as the electron temperature and the density, during inertial confinement fusion (ICF) experiments. NIF ICF experiments present a very challenging environment for optical measurements; by their very nature, hohlraums produce intense soft x-ray emission, which can cause “blanking” (radiation induced opacity) of the radiation facing optical components. The soft x-ray fluence at the surface of the OTS blast shield, 60 cm from the hohlraum, is estimated to be ∼8 J cm{sup −2}. This is significantly above the expected threshold for the onset of “blanking” effects. A novel xenon plasma x-ray shield is proposed to protect the blast shield from x-rays and mitigate “blanking.” Estimates suggest that an areal density of 10{sup 19} cm{sup −2} Xe atoms will be sufficient to absorb 99.5% of the soft x-ray flux. Two potential designs for this shield are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO{sub 2}, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO{sub 2}, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH{sub 3}O–(CH{sub 2}CH{sub 2}O){sub n}–CH{sub 3} with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Proper calculation of a modulation half cycle from the Allan deviation

The Allan deviation is commonly used to determine the long term stability and precision of oscillators or otherwise continuous measurements. When periodic, fixed frequency modulation is present, it has been previously been stated that the resulting peak in the estimate coincides with the half cycle of the modulation period. However, this peak is located at ~74.2% of the actual half cycle. In this work, we provide a generalized derivation of the modulation half cycle time constant from the Allan deviation estimate. Furthermore, the peak locations for the Hadamard, Modified Allan, and Time deviations are show to be approximately 84.2, 61.0, and 84.2%, respectively of the modulation half cycle time constants.

54 ENVIRONMENTAL SCIENCES↗