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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Hydrogen molecule on lithium adsorbed graphene: A DFT study

Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H{sub 2} is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Effect of doping on electronic properties of HgSe

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% of electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Suppression of phase mixing in drift-kinetic plasma turbulence

Transfer of free energy from large to small velocity-space scales by phase mixing leads to Landau damping in a linear plasma. In a turbulent drift-kinetic plasma, this transfer is statistically nearly canceled by an inverse transfer from small to large velocity-space scales due to “anti-phase-mixing” modes excited by a stochastic form of plasma echo. Fluid moments (density, velocity, and temperature) are thus approximately energetically isolated from the higher moments of the distribution function, so phase mixing is ineffective as a dissipation mechanism when the plasma collisionality is small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Blind test of density-functional-based methods on intermolecular interaction energies

In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ferroelectric barium titanate derivatives containing Mo and Mg for transparent photovoltaic applications

Using first-principles methods, we investigate the electronic properties of the [Ba(Mo 1/2 ,Mg 1/2 )O 3 ] x -[BaTiO 3 ] 1-x solid solution derived from barium titanate as a potential candidate to be used in photovoltaic devices. Focusing on the bandgap and its origin, we study the effect of different possible Mo and Mg contents, arrangements, and phases of [Ba(Mo 1/2 ,Mg 1/2 )O 3 ]x-[BaTiO 3 ] 1-x . We find that [Ba(Mo 1/2 ,Mg 1/2 )O 3 ] 0.25 -[BaTiO 3 ] 0.75 is a viable candidate for use in transparent photovoltaics due to its energy bandgap of 2.6 eV in the rhombohedral phase. In all cases, [Ba(Mo 1/2 ,Mg 1/2 )O 3 ]x-[BaTiO 3 ] 1-x materials exhibit spontaneous polarization that allows the exploitation of the bulk photovoltaic effect and in principle may allow high power conversion efficiency exceeding the Shockley-Queisser limit for these materials.

14 SOLAR ENERGY↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

On the propagation of electrodynamic waves along a wire by A. Sommerfeld

This is a translation of a classic paper of Arnold Sommerfeld published in 1899. It reflected the first rigorous theory of waves traveling on a resistive wire of finite radius. General solutions inside and outside the wire are written in terms of Bessel functions, and the boundary condition at the surface is well approximated by a transcendental equation. A detailed analysis of the equation demonstrates that surface waves are supported, which decay exponentially with the radial distance from the wire. The propagation velocity, less than c, and the longitudinal damping rate are related to the material properties of the wire. An historical overview of related work, on surface waves and open waveguides, is given by the translator.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Angular correlations of causally-coherent primordial quantum perturbations

In this work, we consider the hypothesis that nonlocal, omnidirectional, causally-coherent quantum entanglement of inflationary horizons may account for some well-known measured anomalies of cosmic microwave background (CMB) anisotropy on large angular scales. It is shown that causal coherence can lead to less cosmic variance in the large-angle power spectrum C ℓ of primordial curvature perturbations on spherical horizons than predicted by the standard model of locality in effective field theory, and to new symmetries of the angular correlation function C (Θ). Causal considerations are used to construct an approximate analytic model for C (Θ) on angular scales larger than a few degrees. Allowing for uncertainties from the unmeasured intrinsic dipole and from Galactic foreground subtraction, causally-coherent constraints are shown to be consistent with measured CMB correlations on large angular scales. Reduced cosmic variance will enable powerful tests of the hypothesis with better foreground subtraction and higher fidelity measurements on large angular scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Towards quantum turbulence in cold atomic fermionic superfluids

Fermionic superfluids provide a new realization of quantum turbulence, accessible to both experiment and theory, yet relevant to phenomena from both cold atoms to nuclear astrophysics. In particular, the strongly interacting Fermi gas realized in cold-atom experiments is closely related to dilute neutron matter in neutron star crusts. Unlike the liquid superfluids 4 He (bosons) and 3 He (fermions), where quantum turbulence has been studied in laboratory for decades, superfluid Fermi gases stand apart for a number of reasons. They admit a rather reliable theoretical description based on density functional theory called the time-dependent superfluid local density approximation that describes both static and dynamic phenomena. Cold atom experiments demonstrate exquisite control over particle number, spin polarization, density, temperature, and interaction strength. Topological defects such as domain walls and quantized vortices, which lie at the heart of quantum turbulence, can be created and manipulated with time-dependent external potentials, and agree with the time-dependent theoretical techniques. While similar experimental and theoretical control exists for weakly interacting Bose gases, the unitary Fermi gas is strongly interacting. The resulting vortex line density is extremely high, and quantum turbulence may thus be realized in small systems where classical turbulence is suppressed. Fermi gases also permit the study of exotic superfluid phenomena such as the Larkin–Ovchinnikov–Fulde–Ferrell pairing mechanism for polarized superfluids which may give rise to 3D supersolids, and a pseudo-gap at finite temperatures that might affect the regime of classical turbulence. The dynamics associated with these phenomena has only started to be explored. Finally, superfluid mixtures have recently been realized, providing experimental access to phenomena like Andreev–Bashkin entrainment predicted decades ago. Superfluid Fermi gases thus provide a rich forum for addressing phenomena related to quantum turbulence with applications ranging from terrestrial superfluidity to astrophysical dynamics in neutron stars.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

On the symmetries of cosmological perturbations

The space of inflationary models is vast, containing wide varieties of mechanisms, symmetries, and spectra of particles. Consequently, the space of observational signatures is similarly complex. Hence, it is natural to look for boundaries of the space of models and their signatures. In this paper, we explore the possible symmetries associated with the primordial cosmological perturbations and their correlators in the asymptotic future. Assuming the observed homogeneity, isotropy and (approximate) scale invariance, we prove three main results. First, correlation functions of scalar metric fluctuations are uniquely characterized by soft theorems and are free from ambiguity under field redefinitions. Second, whatever the particle content and interactions, when the standard soft theorems apply, invariance under de Sitter boosts (linearly realized conformal invariance) is only possible if all connected correlators vanish identically, i.e. if the theory is free. Third, conformal invariance is the largest set of linearly realized (bosonic) symmetries of the correlators of any single scalar, irrespectively of any soft theorems or particle content.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Modeling the Kondo effect of a magnetic atom adsorbed on graphene

The Kondo effect due to a magnetic atom adsorbed on graphene is investigated using two theoretical approaches, including the non-equilibrium Green's function method within the slave-boson mean-field approximation and a newly developed tight-binding (TB) model with an effectively infinite Hubbard U term. Both methods reveal the presence of a Kondo peak in the local density of state (LDOS) of graphene near the Fermi level. A sharp Kondo peak is only observed in the odd-neighboring C sites of the C atom directly below the magnetic atom placed in top position. The peak intensity is found to decay quickly with respect to the distance between the C site and the magnetic atom. A theoretical model of scanning tunneling microscopy (STM) of graphene is presented as a means to identify the manifestation of the Kondo effect via direct topographic STM measurements. STM simulations show that in the proximity of the magnetic atom, only the C atoms of one sublattice are visible at low bias potential and thus a triangular lattice can be seen, in agreement with recent experiments. Further away from the magnetic atom, the Kondo effect dies down and eventually both sublattices are visible, leading to the recovery of the hexagonal lattice. Furthermore, this work not only provides a new TB method to study the Kondo effect in graphene, but also presents both scanning tunneling spectroscopy and microscopy fingerprints of the Kondo effect to facilitate its experimental verification.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Improving the accuracy and efficiency of quantum connected moments expansions

The still-maturing noisy intermediate-scale quantum technology faces strict limitations on the algorithms that can be implemented efficiently. In the realm of quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become ubiquitous, with many variations. Alternatively, a promising new avenue has been unraveled by the quantum variants of techniques grounded on expansions of the moments of the Hamiltonian, notably the connected moments expansion (CMX) and the Peeters–Devreese–Soldatov (PDS) energy functional. Common to those approaches is that, upon preparing an approximate ground state used to compute the necessary moments, the accuracy of the estimated ground state energy depends on the degree of overlap between the prepared state and the true ground state. Thus, we use the ADAPT-VQE algorithm to test shallow circuit construction strategies for the purpose of increasing the overlap with the exact ground state, validated by the sizable accuracy improvement herein reported in the PDS and CMX ground state energies. We also show that we can take advantage of the fact that the terms to be measured are highly recurring in different moments, incurring a substantial reduction in the number of necessary measurements. Finally, by coupling this measurement caching with a threshold that determines whether a given term is to be measured based on its associated scalar coefficient, we observe a further reduction in the number of circuit implementations while allowing for tunable accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

𝜂 and 𝜂′ meson production in 𝐽/𝜓 radiative decays from lattice QCD

We report on the computation of amplitudes describing the radiative decay processes 𝐽/𝜓 →𝛾⁢𝜂 and 𝐽/𝜓 →𝛾⁢𝜂′ from first principles via lattice quantum chromodynamics (QCD). Using lattices with two heavier than physical degenerate flavors of light quark where 𝑚 𝜋 ∼391 MeV, and a strange quark tuned to approximately the physical value, we compute three-point correlation functions using optimized meson operators with a range of momenta. The use of optimized operators allows access to the 𝜂′, even though it appears as an excited state, lying above the ground-state 𝜂 in the isoscalar pseudoscalar channel. Statistically precise signals are obtained in this disconnected process by averaging over large numbers of kinematically equivalent correlators. We determine transition form factors as a function of photon virtuality across the timelike region, which describe also the Dalitz processes 𝐽/𝜓 →𝑒 + ⁢𝑒 − ⁢𝜂 (′) . Significantly lower magnitudes of transition form factor for both the 𝜂 and 𝜂′ are found than those extracted from experimental data, and possible explanations for this observation are presented.

form factors↗
DOE OSTI2025

Seedless nonresonant gas-flow velocimetry with single-shot coherent Rayleigh-Brillouin scattering

We demonstrate neutral gas-flow velocimetry by exploiting the optical dipole forces exerted by precisely tailored high-intensity laser fields on polarizable particles, in the form of single-shot coherent Rayleigh-Brillouin scattering (CRBS). This enables mapping of the velocity distribution function of the particles in a single laser shot of approximately 200 ns duration, allowing us to perform spectroscopic measurements in the time, rather than the frequency, domain. Importantly, CRBS results in a coherent signal beam, which renders the technique ideal for measurements in optically noisy environments. By correlating the time shift of the resulting spectrum to the Doppler shift caused by the bulk motion of particles, we perform neutral gas-flow velocimetry without the need to seed the flow, nondestructively, for a variety of gases, atomic or molecular. We demonstrate gas-flow velocimetry at flow velocities as low as 1 m ⁢s −1 , with similar velocity resolution, while temperature and gas density can also be estimated from the same single-shot spectra. To prove the effectiveness of the measurement technique, we benchmark it against Pitot tube measurements, which show excellent agreement.

Gerakis, Alexandros [Luxembourg Institute of Scien↗
DOE OSTI2026

Enhanced antineutrino emission from 𝛽 decay in core-collapse supernovae with self-consistent weak decay rates

Nuclear weak-interaction rates are known to exert a prominent effect in the late stages of stellar collapse. Despite their importance, most studies to date on core-collapse supernovae (CCSNe) have focused primarily on the effects of electron captures, neglecting 𝛽 decay contributions. In this work, we present the first CCSNe simulation incorporating global 𝛽 decay rates from a microscopic theory. These are enabled by a large-scale evaluation of both electron capture and 𝛽 decay rates, obtained self-consistently utilizing the relativistic energy density functional theory and finite-temperature quasiparticle random-phase approximation. Including 𝛽 decay leads to a dramatic enhancement of the pre-bounce antineutrino signal as the antineutrino emissivity increases by more than two orders of magnitude and the luminosity by a factor of 50 relative to thermal emission alone, while the average antineutrino energy increases by over 1 MeV. Furthermore, it is expected that these new rates could help us constrain the model uncertainties related to weak-interaction processes, improving the prediction of antineutrino signal during the final stages of stellar death.

Beta decay↗
DOE OSTI2016

Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. Further, the comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Machine learning for molecular dynamics with strongly correlated electrons

We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion U . The repeated solution of the Gutzwiller self-consistency equations would be prohibitively expensive for large-scale MD simulations. We show that machine learning models of the Gutzwiller potential energy can be remarkably accurate. The models, which are trained with N = 33 atoms, enable highly accurate MD simulations at much larger scales ( N ≳10 3 ). Here, we investigate the physics of the smooth Mott crossover in the fluid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Energy scales of the doped Anderson lattice model

This paper explores the energy scales of the doped Anderson lattice model using dynamical mean-field theory (DMFT), using a continuous-time Quantum Monte Carlo (CTQMC) impurity solver. We show that the low temperature properties of the lattice can not be scaled using the single ion local Kondo temperature T K but instead are governed by a doping-dependent coherence temperature T * which can be used to scale the temperature dependence of the spectral function, transport properties, and entropy. At half filling T * closely approximates the single ion T K , but as the filling n c is reduced to zero, T * also vanishes. The coherence temperature T * is shown to play a role of effective impurity Kondo temperature in the lattice model, and physical observables show significant evolution at T *. In the DMFT framework, we showed that the hybridization strength of the effective impurity model is qualitatively affected by the doping level, and determines T * in the lattice model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗