Search NASA⌕ Search

SEARCH · Search NASA

Results for “PERTURBATION THEORY”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1966

What is H sub 0/ques/

Zero order Hamiltonian in perturbation theory for eigenvalue problems of atom in magnetic field

EIGENVALUE↗
DOE OSTI2024

Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates

X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. Here, the proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

In Silico Screening of CO 2 –Dipeptide Interactions for Bioinspired Carbon Capture

Carbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO 2 concentrations. On an industrial scale, amine-based solvents are extensively employed for CO 2 capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by-products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO 2 . Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960 dipeptide molecular structures, composed of the 20 naturally occurring amino acids. Furthermore, those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO 2 affinity. Density functional theory (DFT) and symmetry-adapted perturbation theory (SAPT) computations were performed for the calculation of CO 2 interaction energies, which allowed to limit our search space to 400 unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO 2 binding, as well as design principles that can further enhance CO 2 capture through cooperative binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Resonant Raman in armchair graphene nanoribbons from first-principles

Resonant Raman spectra of armchair graphene nanoribbons (AGNRs) are computed using Density Functional Theory (DFT) and third-order perturbation theory. Results are benchmarked against available experimental data and compared to previously used theoretical approaches based on the Placzek approximation. Comparable agreement with experiments is found for both previously and presently used methods. In addition, a numerical analysis is carried out to provide a justification for the resonant modeling method based on the use of the frequency-dependent dielectric tensor in the Placzek approximation. Finally, this work also provides additional predictions and references for wide AGNRs that might be investigated with Raman scattering experiments in the future.

42 ENGINEERING↗
NASA NTRS1984

Orbital stability in combined uniform axial and three-dimensional wiggler magnetic fields for free-electron lasers

Zachary Phys. Rev. A 29 (6), 3224 (1984) recently analyzed the instability of relativistic-electron helical trajectories in combined uniform axial and helical wiggler magnetic fields when the radial variation of the wiggler field is taken into account. It is shown here that the type 2 instability comprised of secular terms growing linearly in time, identified by Zachary and earlier by Diament Phys. Rev. A 23 (5), 2537 (1981), is an artifact of simple perturbation theory. A multiple-time-scale perturbation analysis reveals a nonsecular evolution on a slower time scale which accommodates an arbitrary initial perturbation. It is shown that, in the absence of exponential instability, the electron seeks a modified helical orbit more appropriate to its perturbed state and oscillates stably about it. Thus, the perturbed motion is oscillatory but nonsecular, and hence the helical orbits are stable.

Johnston, S.↗
DOE OSTI2024

Analysis of DESI × DES using the Lagrangian effective theory of LSS

In this work we use Lagrangian perturbation theory to analyze the harmonic space galaxy clustering signal of the Bright Galaxy Survey (BGS) and luminous red galaxies (LRGs) targeted by the dark energy spectroscopic instrument (DESI), combined with the galaxy-galaxy lensing signal measured around these galaxies using Dark Energy Survey Year 3 source galaxies. The BGS and LRG galaxies are extremely well characterized by DESI spectroscopy and, as a result, lens galaxy redshift uncertainty and photometric systematics contribute negligibly to the error budget of our “2 × 2-point” analysis. On the modeling side, this work represents the first application of the SPINOSAURUS code, implementing an effective field theory model for galaxy intrinsic alignments, and we additionally introduce a new scheme ( MAIAR ) for marginalizing over the large uncertainties in the redshift evolution of the intrinsic alignment signal. Furthermore, this is the first application of a hybrid effective field theory model for galaxy bias based on the A emulus 𝜈 simulations. Our main result is a measurement of the amplitude of the lensing signal, 𝑆 8 = 𝜎 8 ⁢(Ω 𝑚 /0.3) 0.5 = 0.85⁢0$^{+0.042}_{−0.050}$, consistent with values of this parameter derived from the primary cosmic microwave background. This constraint is artificially improved by a factor of 51% if we assume a more standard, but restrictive parametrization for the redshift evolution and sample dependence of the intrinsic alignment signal, and 63% if we additionally assume the nonlinear alignment model. Furthermore, we show that when fixing the cosmological model to the best-fit values from Planck PR4 there is > 5⁢𝜎 evidence for a deviation of the evolution of the intrinsic alignment signal from the functional form that is usually assumed in cosmic shear and galaxy-galaxy lensing studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Three-particle formalism for multiple channels: the ηππ + $ K\overline{K}\pi $ system in isosymmetric QCD

We generalize previous three-particle finite-volume formalisms to allow for multiple three-particle channels. For definiteness, we focus on the two-channel ηππ and $ K\overline{K}\pi $ system in isosymmetric QCD, considering the positive G parity sector of the latter channel, and neglecting the coupling to modes with four or more particles. The formalism we obtain is thus appropriate to study the b 1 (1235) and η(1295) resonances. The derivation is made in the generic relativistic field theory approach using the time-ordered perturbation theory method. We study how the resulting quantization condition reduces to that for a single three-particle channel when one drops below the upper ($ K\overline{K}\pi $) threshold. We also present parametrizations of the three-particle K matrices that enter into the formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗