Search NASA⌕ Search

SEARCH · Search NASA

Results for “FUNCTIONALS”

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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Isospin effects in N ≈ Z nuclei in extended density functional theory

This paper overviews various phenomena related to the concept of isospin symmetry. The focus is on N ≈ Z nuclei, which are excellent laboratories of isospin physics. The theoretical framework applied is nuclear density functional theory and its isospin- and angular-momentum projected extensions, as well as symmetry-projected multi-reference models. The topics covered include: isospin impurities, superallowed beta decays, beta-transitions in mirror nuclei, isospin breaking hadronic interactions, mirror and triplet binding energy differences, and isoscalar pairing.

Physics↗
DOE OSTI2015

Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 - x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations

The electronic structural and phonon properties of Na 2-α M α ZrO 3 (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by first-principles density-functional theory and phonon dynamics. The thermodynamic properties of CO 2 absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na 2-α Li α ZrO 3 are increased while the binding energies of Na 2-α K α ZrO 3 are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties. The phonon dispersion results show that few soft modes are found in several doped configurations, which indicates that these structures are less stable than other configurations with different doping levels. From the calculated relationships among the chemical-potential change, the CO 2 pressure, and the temperature of the CO 2 capture reactions by Na 2-α M α ZrO 3 , and from thermogravimetric-analysis experimental measurements, the Li- and K-doped mixtures Na 2-α M α ZrO 3 have lower turnover temperatures (T t ) and higher CO 2 capture capacities, compared to pure Na 2 ZrO 3 . The Li-doped systems have a larger T t decrease than the K-doped systems. When increasing the Li-doping level α, the T t of the corresponding mixture Na 2-α Li α ZrO 3 decreases further to a low-temperature range. However, in the case of K-doped systems Na 2-α K α ZrO 3 , although doping K into Na 2 ZrO 3 initially shifts its T t to lower temperatures, further increases of the K-doping level α causes T t to increase. Therefore, doping Li into Na 2 ZrO 3 has a larger influence on its CO 2 capture performance than the K-doped Na 2 ZrO 3 . Compared with pure solidsM 2 ZrO 3 , after doping with other elements, these doped systems’ CO 2 capture performances are improved.

Duan, Yuhua↗
DOE OSTI2024

First simultaneous global QCD analysis of dihadron fragmentation functions and transversity parton distribution functions

We perform a comprehensive study within quantum chromodynamics (QCD) of dihadron observables in electron-positron annihilation, semi-inclusive deep-inelastic scattering, and proton-proton collisions, including recent cross section data from Belle and azimuthal asymmetries from STAR. We extract simultaneously for the first time π + π − dihadron fragmentation functions (DiFFs) and the nucleon transversity distributions for up and down quarks as well as antiquarks. For the transversity distributions we impose their small- x asymptotic behavior and the Soffer bound. In addition, we utilize a new definition of DiFFs that has a number density interpretation to then calculate expectation values for the dihadron invariant mass and momentum fraction. Furthermore, we investigate the compatibility of our transversity results with those from single-hadron fragmentation (from a transverse momentum dependent/collinear twist-3 framework) and the nucleon tensor charges computed in lattice QCD. We find a universal nature to all of this available information. Future measurements of dihadron production can significantly further this research, especially, as we show, those that are sensitive to the region of large parton momentum fractions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Measurement of the differential cross-section of highly boosted top quarks as a function of their transverse momentum in s = 8 TeV proton-proton collisions using the ATLAS detector

The differential cross-section for pair production of top quarks with high transverse momentum is measured in 20.3 fb -1 of proton-proton collisions at a center-of-mass energy of 8 TeV. The measurement is performed for t$\bar{t}$t events in the lepton + jets channel. The cross-section is reported as a function of the hadronically decaying top quark transverse momentum for values above 300 GeV. The hadronically decaying top quark is reconstructed as an anti- k t jet with radius parameter R = 1.0 and identified with jet substructure techniques. The observed yield is corrected for detector effects to obtain a cross-section at particle level in a fiducial region close to the event selection. A parton-level cross-section extrapolated to the full phase space is also reported for top quarks with transverse momentum above 300 GeV. The predictions of a majority of next-to-leading-order and leading-order matrix-element Monte Carlo generators are found to agree with the measured cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Quasi-parton distribution functions, momentum distributions, and pseudo-parton distribution functions

Here, we show that quasi-PDFs may be treated as hybrids of PDFs and primordial rest-frame momentum distributions of partons. This results in a complicated convolution nature of quasi-PDFs that necessitates using large p 3 ≳ 3 GeV momenta to get reasonably close to the PDF limit. Furthemore, as an alternative approach, we propose to use pseudo-PDFs P(x, z$2\atop{3}$) that generalize the light-front PDFs onto spacelike intervals and are related to Ioffe-time distributions M (v, z$2\atop{3}$), the functions of the Ioffe time v = p 3 z 3 and the distance parameter z$2\atop{3}$ with respect to which it displays perturbative evolution for small z 3 . In this form, one may divide out the z$2\atop{3}$ dependence coming from the primordial rest-frame distribution and from the problematic factor due to lattice renormalization of the gauge link. The v-dependence remains intact and determines the shape of PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗