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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals

Path integral instanton method is a promising way to calculate the tunneling splitting of energies for degenerated two state systems. In order to calculate the tunneling splitting, we need to take the zero temperature limit, or the limit of infinite imaginary time duration. In the method developed by Richardson and Althorpe [J. Chem. Phys. 134, 054109 (2011)], the limit is simply replaced by the sufficiently long imaginary time. In the present study, we have developed a new formula of the tunneling splitting based on the discretized path integrals to take the limit analytically. We have applied our new formula to model systems, and found that this approach can significantly reduce the computational cost and gain the numerical accuracy. We then developed the method combined with the electronic structure calculations to obtain the accurate interatomic potential on the fly. We present an application of our ab initio instanton method to the ammonia umbrella flip motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Trapping-charging ability and electrical properties study of amorphous insulator by dielectric spectroscopy

Usually, the trapping phenomenon in insulating materials is studied by injecting charges using a Scanning Electron Microscope. In this work, we use the dielectric spectroscopy technique for showing a correlation between the dielectric properties and the trapping-charging ability of insulating materials. The evolution of the complex permittivity (real and imaginary parts) as a function of frequency and temperature reveals different types of relaxation according to the trapping ability of the material. We found that the space charge relaxation at low frequencies affects the real part of the complex permittivity ε{sup ´} and the dissipation factor Tan(δ). We prove that the evolution of the imaginary part of the complex permittivity against temperature ε{sup ′′}=f(T) reflects the phenomenon of charge trapping and detrapping as well as trapped charge evolution Q{sub p}(T). We also use the electric modulus formalism to better identify the space charge relaxation. The investigation of trapping or conductive nature of insulating materials was mainly made by studying the activation energy and conductivity. The conduction and trapping parameters are determined using the Correlated Barrier Hopping (CBH) model in order to confirm the relation between electrical properties and charge trapping ability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coupled-oscillator theory of dispersion and Casimir-Polder interactions

We address the question of the applicability of the argument theorem (of complex variable theory) to the calculation of two distinct energies: (i) the first-order dispersion interaction energy of two separated oscillators, when one of the oscillators is excited initially and (ii) the Casimir-Polder interaction of a ground-state quantum oscillator near a perfectly conducting plane. We show that the argument theorem can be used to obtain the generally accepted equation for the first-order dispersion interaction energy, which is oscillatory and varies as the inverse power of the separation r of the oscillators for separations much greater than an optical wavelength. However, for such separations, the interaction energy cannot be transformed into an integral over the positive imaginary axis. If the argument theorem is used incorrectly to relate the interaction energy to an integral over the positive imaginary axis, the interaction energy is non-oscillatory and varies as r{sup −4}, a result found by several authors. Rather remarkably, this incorrect expression for the dispersion energy actually corresponds to the nonperturbative Casimir-Polder energy for a ground-state quantum oscillator near a perfectly conducting wall, as we show using the so-called “remarkable formula” for the free energy of an oscillator coupled to a heat bath [G. W. Ford, J. T. Lewis, and R. F. O’Connell, Phys. Rev. Lett. 55, 2273 (1985)]. A derivation of that formula from basic results of statistical mechanics and the independent oscillator model of a heat bath is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Enhanced α-particle optical potential at low energies, for the mass range A∼45-209

An updated optical potential is thus provided for α-particles on nuclei within the mass number range 45≤A≤209, below the Coulomb barrier (B), on the basis of recent high-precision measurements of α-particle induced reaction data below B that made possible the understanding of actual limits and possible improvement of the α-particle optical-model potentials. The main revision concerns actually only the surface imaginary potential depth at the lowest α-particle energies well below B, and in fact only for the mass range above A∼130. A further regional point is the underestimation of reaction cross sections for the rare-earth nuclei by using the spherical optical potential unless a 7% larger value of the surface imaginary potential radius is taken into account. Involvement of this potential for further description of both the scattering and α-particles induced reactions is moreover discussed in the present work, of equal interest for nuclear astrophysics and nuclear technology for fusion devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function

We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their “Matsubara” values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ{sup 2} at ħ{sup 0} (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting “Matsubara” dynamics is inherently classical (since all terms O(ħ{sup 2}) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetic properties of nanocrystalline Mn{sub 1-x}Zn{sub x}Fe{sub 2}O{sub 4}

Nanocrystalline Mn{sub 1-x}Zn{sub x}Fe{sub 2}O{sub 4} (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9, 1.0) were prepared via solution combustion method. Structural and morphology of Mn-Zn ferrites were characterized by X-ray diffraction (XRD) and Transmission Electron Microscopy (TEM). Magnetic properties were carried out using vibrating sample magnetometer (VSM) at room temperature (RT) up to maximum field of 1.5 T. The room temperature real and imaginary part of permeability (μ′ and μ″) has been measured in the frequency range of 1MHz to 1GHz. The room temperature XRD patterns exhibits the spinel cubic (Fm-3m) structure and broad XRD patterns shows the presence of nanoparticles. The imaginary part of the permeability (μ″) gradually increased with the frequency and took a broad maximum at a certain frequency, where the real permeability (μ′) rapidly decreases, which is known as natural resonance. The coercive filed values are low, hence probability of domain rotation is also lower and the magnetization decreased with zinc substitution. The values of μ′ and μ″ increases sharply, attained a maximum and then decreases with zinc content.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The stereo-dynamics of collisional autoionization of ammonia by helium and neon metastable excited atoms through molecular beam experiments

A combined analysis of both new (energy spectra of emitted electrons) and previously published (ionization cross sections) experimental data, measured under the same conditions and concerning electronically excited lighter noble gas –NH{sub 3} collisional autoionization processes, is carried out. Such an analysis, performed by exploiting a formulation of the full potential energy surface both in the real and imaginary parts, provides direct information on energetics, structure, and lifetime of the intermediate collision complex over all the configuration space. The marked anisotropy in the attraction of the real part, driving the approach of reagents, and the selective role of the imaginary component, associated to the charge transfer coupling between entrance and exit channels, suggests that reactive events occur almost exclusively in the molecular hemisphere containing the nitrogen lone pair. Crucial details on the stereo-dynamics of elementary collisional autoionization processes are then obtained, in which the open shell nature of the disclosed ionic core of metastable atom plays a crucial role. The same analysis also suggests that the strength of the attraction and the anisotropy of the interaction increases regularly along the series Ne{sup *}({sup 3}P), He{sup *}({sup 3}S), He{sup *}({sup 1}S)–NH{sub 3}. These findings can be ascribed to the strong rise of the metastable atom electronic polarizability (deformability) along the series. The obtained results can stimulate state of the art ab initio calculations focused on specific features of the transition state (energetics, structure, lifetime, etc.) which can be crucial for a further improvement of the adopted treatment and to better understand the nature of the leading interaction components which are the same responsible for the formation of the intermolecular halogen and hydrogen bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The Bayesian reconstruction of the in-medium heavy quark potential from lattice QCD and its stability

We report recent results of a non-perturbative determination of the static heavy-quark potential in quenched and dynamical lattice QCD at finite temperature. The real and imaginary part of this complex quantity are extracted from the spectral function of Wilson line correlators in Coulomb gauge. To obtain spectral information from Euclidean time numerical data, our study relies on a novel Bayesian prescription that differs from the Maximum Entropy Method. We perform simulations on quenched 32{sup 3} × N{sub τ} (β = 7.0, ξ = 3.5) lattices with N{sub τ} = 24, …, 96, which cover 839MeV ≥ T ≥ 210MeV. To investigate the potential in a quark-gluon plasma with light u,d and s quarks we utilize N{sub f} = 2 + 1 ASQTAD lattices with m{sub l} = m{sub s}/20 by the HotQCD collaboration, giving access to temperatures between 286MeV ≥ T ≥ 148MeV. The real part of the potential exhibits a clean transition from a linear, confining behavior in the hadronic phase to a Debye screened form above deconfinement. Interestingly its values lie close to the color singlet free energies in Coulomb gauge at all temperatures. We estimate the imaginary part on quenched lattices and find that it is of the same order of magnitude as in hard-thermal loop perturbation theory. From among all the systematic checks carried out in our study, we discuss explicitly the dependence of the result on the default model and the number of datapoints.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Impedance characteristics of nanoparticle-LiCoO{sub 2}+PVDF

The impendance of np-LiCoO{sub 2}+xPVDF, as a cathode material candidate for lithium-ion battery (LIB), has been characterized using impedance spectroscopy for x = 0, 5, 10, 15 and 20 volume percentage (%v/v) and for frequencies in the 42 Hz to 5 MHz range. Both real and imaginary components of the impedance were found to be frequency dependent, and both tend to increase for increasing PVDF (polyvinyilidene fluoride) concentration, except that for 10% PVDF both real and imaginary components of impedance are smaller than for 5%. The mechanism for relaxation time for each addition of PVDF was analyzed using Cole-Cole plots. The analysis showed that the relaxation times of the nanostructured LiCoO{sub 2} with PVDF additive is relatively constant. Further, PVDF addition increases the bulk resistance and decreases the bulk capacitance of the nanostructured LiCoO{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Correlation function metrology for warm dense matter: Recent developments and practical guidelines

X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of Dornheim et al. [Nat. Commun. 13 , 7911 (2022)], have demonstrated how much information can be extracted directly within the imaginary-time formalism. However, since the imaginary-time formalism is a concept often difficult to grasp, we provide here a systematic overview of its theoretical foundations and explicitly demonstrate its practical applications to temperature inference, including relevant subtleties. Furthermore, we present recent developments that enable the determination of the absolute normalization, Rayleigh weight, and density from XRTS measurements without reliance on uncontrolled model assumptions. Finally, we outline a unified workflow that guides the extraction of these key observables, offering a practical framework for applying the method to interpret experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Effective dielectric function of TiO{sub 2} nanoparticles under laser pumping in the fundamental absorption band

A nonlinear optical response of TiO{sub 2} nanoparticles under pumping by 355-nm laser radiation is experimentally investigated. Using the data obtained by z -scanning with simultaneous measurement of the scattering intensity, the effective permitivity of particles is reconstructed as a function of the pump intensity. It is found that graphical mapping of the relationship between the real and imaginary parts of the permitivity can be obtained using an affine transformation of a similar map of the frequency-dependent dielectric function for the Lorentz model. It is shown that an increase in the pump intensity should lead to a red shift of the absorption maximum of nanoparticles and a rise in the plasma frequency, which is estimated (using a single-oscillator Lorenz model) from the obtained values of the real and imaginary parts of the effective permitivity for the probe radiation wavelength in use. (paper)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Giant wormholes in ghost-free bigravity theory

We study Lorentzian wormholes in the ghost-free bigravity theory described by two metrics, g and f. Wormholes can exist if only the null energy condition is violated, which happens naturally in the bigravity theory since the graviton energy-momentum tensors do not apriori fulfill any energy conditions. As a result, the field equations admit solutions describing wormholes whose throat size is typically of the order of the inverse graviton mass. Hence, they are as large as the universe, so that in principle we might all live in a giant wormhole. The wormholes can be of two different types that we call W1 and W2. The W1 wormholes interpolate between the AdS spaces and have Killing horizons shielding the throat. The Fierz-Pauli graviton mass for these solutions becomes imaginary in the AdS zone, hence the gravitons behave as tachyons, but since the Breitenlohner-Freedman bound is fulfilled, there should be no tachyon instability. For the W2 wormholes the g-geometry is globally regular and in the far field zone it becomes the AdS up to subleading terms, its throat can be traversed by timelike geodesics, while the f-geometry has a completely different structure and is not geodesically complete. There is no evidence of tachyons for these solutions, although a detailed stability analysis remains an open issue. It is possible that the solutions may admit a holographic interpretation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Investigating color screening in proton-nucleus collisions with complex potentials*

Abstract Color screening and parton inelastic scattering modify the heavy-quark antiquark potential in mediums consisting of particles from quantum chromodynamics (QCD), leading to the suppression of quarkonium production in relativistic heavy-ion collisions. Owing to the small charm/anti-charm ( ) pair production number in proton-nucleus ( pA ) collisions, the correlation between different pairs is negligible, which makes the Schrödinger equation viable for tracking the evolution of only one pair. We employ the time-dependent Schrödinger equation with an in-medium potential to study the evolution of charmonium wave functions in a hydrodynamic-like QCD medium produced in pA collisions. We explore different parametrizations of real and imaginary parts of the potential and calculate the nuclear modification factors ( ) of and in TeV energy p -Pb collisions at the Large Hadron Collider (LHC). Comparing strong and weak screening scenarios with experimental data in this approach, we arrive at the conclusion that color screening is weak at temperatures close to the deconfined phase transition. Moreover, the imaginary part of the potential is crucial in describing the experimental data, which is consistent with widely studied semi-classical approaches, where dissociation rates are essential.

Physics↗
DOE OSTI2025

Effective description of ajar systems with a 𝑈⁡(1) symmetry

We introduce the concept of “ajar systems” as an intermediate case between closed and open systems, where the time scale for charge exchange with the environment is parametrically larger than all other characteristic time scales. The Schwinger-Keldysh effective action for such finite-temperature systems exhibits a symmetry group G 1 × G 2 weakly broken to its diagonal subgroup G diag , which we systematically describe using spurion techniques. For G = U(1), we calculate leading-order corrections to correlation functions in both diffusive and spontaneously broken phases. Unlike systems with approximate symmetries where both real and imaginary parts of dispersion relations receive corrections, ajar systems modify only the imaginary part—preserving gapless modes while adding finite damping.

Effective field theory↗
DOE OSTI2021

Machine learning to alleviate Hubbard-model sign problems

Lattice Monte Carlo calculations of interacting systems on nonbipartite lattices exhibit an oscillatory imaginary phase known as the phase or sign problem, even at zero chemical potential. One method to alleviate the sign problem is to analytically continue the integration region of the state variables into the complex plane via holomorphic flow equations. For asymptotically large flow times, the state variables approach manifolds of constant imaginary phase known as Lefschetz thimbles. Furthermore, flowing such variables and calculating the ensuing Jacobian is a computationally demanding procedure. In this paper, we demonstrate that neural networks can be trained to parametrize suitable manifolds for this class of sign problem and drastically reduce the computational cost for different severely afflicted small volume systems. In particular, we apply our method to the Hubbard model on the triangle and tetrahedron, both of which are nonbipartite. At strong interaction strengths and modest temperatures, the tetrahedron suffers from a severe sign problem that cannot be overcome with standard reweighting techniques, while it quickly yields to our method. We benchmark our results with exact calculations and comment on future directions of this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Loop-current charge density wave driven by long-range Coulomb repulsion on the kagomé lattice

Recent experiments on vanadium-based nonmagnetic kagomé metals A⁢V 3 ⁢Sb 5 ⁢(A=K,Rb,Cs) revealed evidence for possible spontaneous time-reversal symmetry (TRS) breaking in the charge density wave (CDW) ordered state. The long-sought-after quantum order of loop currents has been suggested as a candidate for the TRS breaking state. However, a microscopic model for the emergence of the loop-current CDW due to electronic correlations is still lacking. Here, in this work, we calculate the susceptibility of the real and imaginary bond orders on the kagomé lattice near van Hove filling, and reveal the importance of next-nearest-neighbor Coulomb repulsion V 2 in triggering the instability toward imaginary bond ordered CDW. The concrete effective single-orbital t–V 1 –V 2 model on the kagomé lattice is then studied, where t and V 1 are the hopping and Coulomb repulsion on the nearest-neighbor bonds. We obtain the mean-field ground states, analyze their properties, and determine the phase diagram in the plane spanned by V 1 and V 2 at van Hove filling. The region dominated by V 1 is occupied by a 2⁢a 0 ×2⁢a 0 real CDW insulator with the inverse of Star-of-David (ISD) bond configuration. Increasing V 2 indeed drives a first-order transition from ISD to stabilized loop-current insulators that exhibit four possible current patterns of different topological properties, leading to orbital Chern insulators. We then extend these results away from van Hove filling and show that electron doping helps the stabilization of loop currents, and gives rise to doped orbital Chern insulators with emergent Chern Fermi pockets carrying large Berry curvature and orbital magnetic moment. Our findings provide a concrete model realization of the loop-current Chern metal at the mean-field level for the TRS breaking normal state of the kagomé superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Power-law liquid in cuprate superconductors from fermionic unparticles

Recent photoemission spectroscopy measurements on cuprate superconductors have inferred that over a wide range of doping, the imaginary part of the electron self-energy scales as Σ" ~ (ω 2 + π 2 T 2 ) a with a = 1 in the overdoped Fermi-liquid state and a < 0.5 in the optimal to underdoped regime. Here, we show that this non-Fermi-liquid scaling behavior can naturally be explained by the presence of a scale-invariant state of matter known as unparticles. We evaluate analytically the electron self-energy due to interactions with fermionic unparticles. We find that, in agreement with experiments, the imaginary part of the self-energy scales with respect to temperature and energy as Σ" ~ T 2 + 2α and ω 2 + 2α , where α is the anomalous dimension of the unparticle propagator. In addition, the calculated occupancy and susceptibility of fermionic unparticles, unlike those of normal fermions, have significant spectral weights even at high energies. This unconventional behavior is attributed to the branch cut in the unparticle propagator which broadens the unparticle spectral function over a wide energy range and nontrivially alters the scattering phase space by enhancing (suppressing) the intrinsic susceptibility at low energies for negative (positive) α. Our work presents evidence suggesting that unparticles might be important low-energy degrees of freedom in strongly coupled systems such as the cuprate superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗