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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

CuAlTe{sub 2} under high temperature: An ab initio approach

The structural properties of the ternary CuAlTe{sub 2} semiconductor are investigated using the full-potential linearized augmented plane wave plus local orbital (FP−LAPW+lo) method within the local density approximation in the frame of the density functional theory. Our calculated results for structural properties are in excellent agreement with experimental values in comparison to the previous theoretical results. Through the quasi - harmonic Debye model, we have obtained successfully the thermodynamic properties in the pressure range from 0 to 50 GPa and the temperature range from 0 to 1100 K.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Enhanced reliability of drift-diffusion approximation for electrons in fluid models for nonthermal plasmas

Common fluid models used for the description of electron transport in nonthermal discharge plasmas are subject to substantial restrictions if the electron energy transport significantly influences the discharge behaviour. A drift-diffusion approach is presented which is based on a multiterm approximation of the electron velocity distribution function and overcomes some of these restrictions. It is validated using a benchmark model and applied for the analysis of argon discharge plasmas at low and atmospheric pressure. The results are compared to those of common drift-diffusion models as well as to experimental data. It is pointed out that fluid models are able to describe nonlocal phenomena caused by electron energy transport, if the energy transport is consistently described. Numerical difficulties that frequently occur when the conventional drift-diffusion model is consistently applied are avoided by the proposed method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Shortcomings of meta-GGA functionals when describing magnetism

Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this behavior is not inherent to the MGGA level of approximation since TPSS, for instance, does not lead to such severe overestimations. In order to provide a broader view of the accuracy of MGGAfunctionals for magnetism, we extend the assessment to more functionals but also to antiferromagnetic solids. The results show that to describe magnetism there is overall no real advantage in using a MGGA functional compared to GGAs. For both types of approximation, an improvement in ferromagnetic metals is necessarily accompanied by a deterioration (underestimation) in antiferromagnetic insulators, and vice versa. Furthermore, we also provide some analysis in order to understand in more detail the relation between the mathematical form of the functionals and the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition

This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Theoretical Investigation of Half-Metallic Ferromagnetism in Sodium-Based Fluoro-perovskite NaXF{sub 3} (X = V, Co)

We report on the structural, mechanical, magneto-electronic and thermodynamic properties of cubic sodium based fluoro-perovskite NaXF3 (X = V, Co) through density functional theory (DFT). The generalized gradient approximation of Perdew, Burke, and Ernzerh (GGA-PBE) and the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) are used for modeling exchange-correlation effects. The calculated lattice parameters agree well with the experimental measurements. Elastic properties show that these compounds are mechanically stable. The results of spin-polarized band structure show a half metallic behavior of NaVF{sub 3} and NaCoF{sub 3}. The magnetic study shows that the nature of these compounds is ferromagnetic and the integer value of the total magnetic moment confirms the half metallicity for both materials. The thermodynamic characters are also investigated through quasi-harmonic approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Vacuum polarization in the field of a multidimensional global monopole

An approximate expression for the Euclidean Green function of a massless scalar field in the spacetime of a multidimensional global monopole has been derived. Expressions for the vacuum expectation values 〈ϕ{sup 2}〉{sub ren} and 〈T{sub 00}〉{sub ren} have been derived by the dimensional regularization method. Comparison with the results obtained by alternative regularization methods is made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction terms to the Born-Oppenheimer (BO) form of the molecular wave function, similar to the complete-adiabatic approximation. The corrections depend on a small parameter that, in a classical treatment of the nuclei, is identified as the nuclear velocity. Apart from proposing a rigorous basis for the NVPT, we show that the rotational strengths, related to the intensity of the VCD signal, contain a new contribution beyond-BO that can be evaluated with the NVPT and that only arises when the exact factorization approach is employed. Numerical results are presented for chiral and non-chiral systems to test the validity of the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Impact of Multifunctional Bimetallic Materials on Lithium Battery Electrochemistry

Electric energy storage devices such as batteries are complex systems comprised of a variety of materials with each playing separate yet interactive roles, complicated by length scale interactions occurring from the molecular to the mesoscale. Thus, addressing specific battery issues such as functional capacity requires a comprehensive perspective initiating with atomic level concepts. For example, the electroactive materials which contribute to the functional capacity in a battery comprise approximately 30% or less of the total device mass. Thus, the design and implementation of multifunctional materials can conceptually reduce or eliminate the contribution of passive materials to the size and mass of the final system. Material multi-functionality can be achieved through appropriate material design on the atomic level resulting in bimetallic electroactive materials where one metal cation forms mesoscale conductive networks upon discharge while the other metal cation can contribute to atomic level structure and net functional secondary capacity, a device level issue. Specifically, this Account provides insight into the multi-mechanism electrochemical redox processes of bimetallic cathode materials based on transition metal oxides (MM’O) or phosphorous oxides (MM’PO) where M = Ag and M’ = V or Fe. One discharge process can be described as reduction-displacement where Ag + is reduced to Ag 0 and displaced from the parent structure. This reduction-displacement reaction in silver-containing bimetallic electrodes allows for the in-situ formation of a conductive network, enhancing the electrochemical performance of the electrode and reducing or eliminating the need for conductive additives. A second discharge process occurs through the reduction of the second transition metal, V or Fe, where the oxidation state of the metal center is reduced and lithium cations are inserted into the structure. As both metal centers contribute to the functional capacity, determining the kinetically and thermodynamically preferred reduction processes at various states of discharge is critical to elucidating the mechanism. Specific advanced in-situ and ex-situ characterization techniques are conducive to gaining insight regarding the electrochemical behavior of these multifunctional materials over multiple length scales. At the material level, optical microscopy, scanning electron microscopy, and local conductivity measurement via a nanoprobe can track the discharge mechanism of an isolated single particle. At the mesoscale electrode level, in-situ data from synchrotron based energy dispersive X-ray diffraction (EDXRD) within fully intact steel batteries can be used to spatially map the distribution of silver metal generated through reduction displacement as a function of discharge depth and discharge rate. As illustrated here, appropriate design of materials with multiple electrochemically active metal centers and properties tuned through strategically conceptualized materials synthesis may provide a path toward the next generation of high energy content electroactive materials and systems. In conclusion, full understanding of the multiple electrochemical mechanisms can be achieved only by utilizing advanced characterization tools over multiple length scales.

25 ENERGY STORAGE↗
DOE OSTI2014

Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A statistical mechanics framework for polymer chain scission, based on the concepts of distorted bond potential and asymptotic matching

To design increasingly tough, resilient, and fatigue-resistant elastomers and hydrogels, the relationship between controllable network parameters at the molecular level (bond type, non-uniform chain length, entanglement density, etc.) to macroscopic quantities that govern damage and failure must be established. Many of the most successful constitutive models for elastomers have been rooted in statistical mechanical treatments of polymer chains. Typically, such constitutive models have used variants of the freely jointed chain model with rigid links. However, since the free energy state of a polymer chain is dominated by enthalpic bond distortion effects as the chain approaches its rupture point, bond extensibility ought to be accounted for if the model is intended to capture chain rupture. To that end, a new bond potential is supplemented to the freely jointed chain model (as derived in the u FJC framework of Buche and Silberstein (2021) and Buche et al. (2022)), which we have extended to yield a tractable, closed-form model of single chain behavior that should be amenable to continuum-level constitutive model development. Inspired by the asymptotically matched u FJC model response in both the low/intermediate chain force and high chain force regimes, a simple, quasi-polynomial bond potential energy function is derived. This bond potential exhibits harmonic behavior near the equilibrium state and anharmonic behavior for large bond stretches tending to a characteristic energy plateau (akin to the Lennard-Jones and Morse bond potentials). Using this bond potential, approximate yet highly-accurate analytical functions for bond stretch and chain force dependent upon chain stretch are established. Then, using this polymer chain model, a stochastic thermal fluctuation-driven chain rupture framework is developed. This framework is based upon a force-modified tilted bond potential that accounts for distortional bond potential energy, allowing for the derivation and subsequent calculation of the dissipated chain scission energy. Here, the cases of rate-dependent and rate-independent scission are accounted for throughout the rupture framework. The impact of Kuhn segment number on chain rupture behavior is also investigated. The model is fit to single chain mechanical response data collected from atomic force microscopy tensile tests for validation and to glean deeper insight into the molecular physics taking place. Due to their analytical nature, this polymer chain model and the associated rupture framework can in the future be implemented in finite element models accounting for fracture and fatigue in polydisperse elastomer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Entanglement-based perturbation theory for highly anisotropic Bose-Einstein condensates

We investigate the emergence of three-dimensional behavior in a reduced-dimension Bose-Einstein condensate trapped by a highly anisotropic potential. We handle the problem analytically by performing a perturbative Schmidt decomposition of the condensate wave function between the tightly confined (transverse) direction(s) and the loosely confined (longitudinal) direction(s). The perturbation theory is valid when the nonlinear scattering energy is small compared to the transverse energy scales. Our approach provides a straightforward way, first, to derive corrections to the transverse and longitudinal wave functions of the reduced-dimension approximation and, second, to calculate the amount of entanglement that arises between the transverse and longitudinal spatial directions. Numerical integration of the three-dimensional Gross-Pitaevskii equation for different cigar-shaped potentials and experimentally accessible parameters reveals good agreement with our analytical model even for relatively high nonlinearities. In particular, we show that even for such stronger nonlinearities the entanglement remains remarkably small, which allows the condensate to be well described by a product wave function that corresponds to a single Schmidt term.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Exploring the Random Phase Approximation for Materials and Chemical Physics

In this work we test the performance of the fully nonlocal random phase approximation (RPA) for challenging problems in materials chemistry and physics. In this work we assessed the fully nonlocal random phase approximation (RPA) for the delicate energy differences of interest in materials chemistry and physics. The applications in this proposal are challenges for the simpler approximations of Kohn-Sham density functional theory, which are part of the current “standard model” for quantum chemistry and condensed matter physics. Direct RPA includes the full exact exchange energy and a nonlocal correlation energy from the occupied and unoccupied Kohn-Sham orbitals and orbital energies, with an approximate but universal description of long-range van der Waals attraction. RPA still cannot be a benchmark electronic structure method without a correction for its short-range correlation energy which is too deep. The short-range error of RPA can be corrected by a spatially nonlocal, exchange-only kernel. Such kernels could be a more reliable and “intrinsic” approximation to capture accurate ground-state energy differences than the expensive SOSEX and other beyond-RPA corrections. In this project we revealed the strengths and limitations of some model kernels through some materials problems focusing on structural phase transitions and transition metal chemistry. In addition we demonstrated the accuracy of the Renormalized RPA for total correlation energies of simple solids, and the pressure-induced phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Studies of heavy hadron physics

In the diquark picture, we establish Bethe-Salpeter equations for ground states of heavy baryons containing one heavy quark and two heavy quarks in the heavy quark limit, respectively. The Bethe-Salpeter equations for both heavy and light diquarks are also established. Assuming kernels to consist of a scalar confinement term and a one-gluon-exchange term we solve Bethe-Salpeter wave functions numerically in the covariant instantaneous approximation and give some applications including semileptonic and nonleptonic decay widths of heavy baryons, the average kinetic energy of the heavy quark in {Lambda}{sub Q}, {Sigma}{sub Q}{sup (*)}{yields}{Lambda}{sub Q}+{pi} decay widths, and heavy quark distribution functions. We also study possible molecular heavy bound states in the Bethe-Salpeter approach. Proof of QCD factorization for {Lambda}{sub b}{yields}{Lambda}{sub c}{pi} is presented in the framework of QCD factorization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

SU-E-QI-13: Predictable Models for Radio-Sensitizing Agent Kinetics: Application to Stereotactic Synchrotron Radiation Therapy

Purpose: Iodine-enhanced radiotherapy is an innovative treatment combining the selective accumulation of an iodinated contrast agent in brain tumors with irradiations using monochromatic medium energy x-rays. The radiation dose enhancement depends on the time course of iodine in the tumors. A prolonged CT scanning (∼30 min) is required to follow-up iodine kinetics for recruited patients. This protocol could lead to substantial radiation dose to the patient. A novel method is proposed to reduce the acquisition time. Methods: 12 patients received an intravenous bolus of iodinated contrast agent, followed by a steady-state infusion to ensure stable intra-tumoral amounts of iodine during the treatment. Absolute iodine concentrations (IC) were derived from 40 multi-slice dynamic conventional CT images of the brain. The impulse response function (IRF) to the bolus was estimated using the adiabatic approximation of the Johnson and Wilson's model. The arterial input function (AIF) of the steady-state infusion was fitted with several models: Gamma, Gamma with recirculation and hybrid. Estimated IC were calculated by convolving the IRF with the modeled AIF and were compared to the measured data. Results: The gamma variate function was not relevant to model the AIF due to high differences with the measured AIF. The hybrid and the gamma with recirculation models provided differences below 8% during the whole acquisition time. The absolute difference between the measured and the estimated IC was lower than 0.5 mg/ml, which corresponds to 5% of dose enhancement error. Conclusion: The proposed method allows a good estimation of the iodine time course with reduced scanning delays (3 instead of 30 min) and dose to the patient. The results suggest that the dose errors may stay within the radiotherapy standards.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Dynamic Disruption Resilience in Intermodal Transport Networks: Integrating Flow Weighting and Centrality Measures

Resilient intermodal freight networks are vital for sustaining supply chains amid increasing threats from natural hazards and cyberattacks. Transportation resilience has been widely studied; understanding how random and targeted disruptions affect structural connectivity and functional performance remains a key challenge. To address this, this study evaluates the robustness of the US intermodal freight network, which consists of rail and water modes, using a simulation-based framework that integrates graph-theoretic metrics with flow-weighted centrality measures. Disruption scenarios are examined, including random failures as well as targeted node and edge removals based on static and dynamically updated degree and betweenness centrality. To reflect more realistic conditions, flow-weighted degree centralities (WDC) and partial node degradation are considered. Two resilience indicators are used: (1) the size of the giant connected component to measure structural connectivity; and (2) flow-weighted network efficiency (NE) to assess freight mobility under disruption. The results show that progressively degrading nodes ranked by WDC to 60% of their original functionality causes a sharper decline in normalized NE, for up to approximately 45 affected nodes, than complete failure (100% loss of functionality) applied to nodes targeted by weighted betweenness centrality or selected at random. This highlights how partial degradation of high-tonnage hubs can produce disproportionately large functional losses. The findings emphasize the need for resilience strategies that go beyond network topology to incorporate freight flow dynamics.

42 ENGINEERING↗