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Results for “adiabatic approximation”

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 OSTI2015

van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

The structure, thermodynamics, and band gaps in graphene/graphene, boron nitride/boron nitride, and graphene/boron nitride bilayers are determined using several different corrections to first-principles approaches to account for the dispersion interactions. While the density functional dispersion correction, van der Waals density functional, meta–generalized gradient approximation, and adiabatic fluctuation-dissipation theorem methods (ACFDT-RPA) all lead to qualitatively similar predictions, the best accuracy is obtained through the application of the computationally expensive ACFDT-RPA method. We present an accurate ACFDT-RPA-based method to determine bilayer structure, generalized stacking-fault energy (GSFE), and band gaps as a function of the relative translation states of the two layers. The GSFE data clearly identify all of the stable and metastable bilayer translations as well as the barriers between them. Furthermore, this is key for predicting the sliding, formation, and adhesion energies for homo- and hetero-bilayers, as well as for the determination of defects in such multilayer van der Waals systems. These, in turn, provide an accurate approach for determining and manipulating the spatial variation of electronic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Constraining transfer cross sections using Bayes' theorem

Background: Being able to rigorously quantify the uncertainties in reaction models is crucial to moving this field forward. Even though Bayesian methods are becoming increasingly popular in nuclear theory, they have yet to be implemented and applied in reaction theory problems. Purpose: The purpose of this work is to investigate, using Bayesian methods, the uncertainties in the optical potentials generated from fits to elastic-scattering data and the subsequent uncertainties in the transfer predictions. We also study the differences in two reaction models where the parameters are constrained in a similar manner, as well as the impact of reducing the experimental error bars on the data used to constrain the parameters. Method: We use Bayes' theorem combined with a Markov chain Monte Carlo to determine posterior distributions for the parameters of the optical model, constrained by neutron-, proton-, and/or deuteron-target elastic scattering. These potentials are then used to predict transfer cross sections within the adiabatic wave approximation or the distorted-wave Born approximation. Results: We study a number of reactions involving deuteron projectiles with energies in the range 10–25 MeV/nucleon on targets with mass A = 48–208. The case of 48 Ca(d,p) 49 Ca transfer to the ground state is described in detail. A comparative study of the effect of the size of experimental errors is also performed. Five transfer reactions are studied, and their results are then compiled in order to systematically identify trends.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1974

Rotational-vibrational coupling in the theory of electron-molecule scattering

The adiabatic-nuclei approximation of vibrational-rotational excitation of homonuclear diatomic molecules can be simply augmented to describe the vibrational-rotational coupling by including the dependence of the vibrational wave function on j. Appropriate formulas are given, and the theory, is applied to e-H2 excitation, whereby it is shown that deviations from the simple Born-Oppenheimer approximation measured by Wong and Schultz can be explained. More important, it can be seen that the inclusion of the j-dependent centrifugal term is essential for transitions involving high-rotational quantum numbers.

Temkin, A.↗
NASA NTRS1981

Elastic scattering and rotational excitation of a polyatomic molecule by electron impact - Acetylene

Differential, integral, momentum transfer, and partial cross sections have been calculated for elastic scattering and rotational excitation of C2H2 by 10-eV electrons. The effective potential includes static, exchange, and polarization interactions calculated by the INDOX/1s method and the semiclassical exchange approximation with adiabatic polarization at large electron-molecule distances. The scattering is treated by well converged rotational close coupling using the centrifugal dominant scheme to select the channels included and including up to 32 coupled channels for a given total angular momentum. The calculated integral cross sections for pure elastic scattering and rotation excitation are 54.5 and 41.4 a(0)squared, respectively. These are much larger than the values (34.4 and 18.6 a(0)squared) previously (Onda and Truhlar, 1979) calculated for the isoelectronic molecule N2, at this energy. This illustrates how the greater spatial extent of C2H2 greatly increases the cross sections for pure elastic and rotationally inelastic scattering.

Thirumalai, D.↗
NASA NTRS1983

Onion-shell model of cosmic ray acceleration in supernova remnants

A method is devised to approximate the spatially averaged momentum distribution function for the accelerated particles at the end of the active lifetime of a supernova remnant. The analysis is confined to the test particle approximation and adiabatic losses are oversimplified, but unsteady shock motion, evolving shock strength, and non-uniform gas flow effects on the accelerated particle spectrum are included. Monoenergetic protons are injected at the shock front. It is found that the dominant effect on the resultant accelerated particle spectrum is a changing spectral index with shock strength. High energy particles are produced in early phases, and the resultant distribution function is a slowly varying power law over several orders of magnitude, independent of the specific details of the supernova remnant.

Bogdan, T. J.↗
NASA NTRS1949

The Compressible Flow Past Various Plane Profiles Near Sonic Velocity

In an earlier report UM No.1117 by Gothert,the single-source method was applied to the compressible flow around circles, ellipses, lunes, and around an elongated body of revolution at different Mach numbers and the results compared as far as possible with the calculations by Lamla ad Busemann. Essentially, it was found that with favorable source arrangement the single-source method is in good agreement with the calculations of the same degree of approximation by.Lamla and Busemann. Near sonic velocity the number of steps must be increased considerably in order to sufficiently approximate the adiabatic curve. After exceeding a certain Mach number where local supersonic fields occur already, it was no longer possible, in spite of the substantially increased number of steps, to obtain a systematic solution because the calculation diverged. This result,was interpreted to mean that above this point of divergence the symmetrical type of flow ceases to exist and changes into the unsymmetrical type characterized by compressibility shocks.

Goethert, B.↗
DOE OSTI2014

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

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

Transfer reaction code with nonlocal interactions

Here, we present a suite of codes (NLAT for nonlocal adiabatic transfer) to calculate the transfer cross section for single-nucleon transfer reactions, (d,N) or (N,d), including nonlocal nucleon-target interactions, within the adiabatic distorted wave approximation. For this purpose, we implement an iterative method for solving the second order nonlocal differential equation, for both scattering and bound states. The final observables that can be obtained with NLAT are dif- ferential angular distributions for the cross sections of A(d,N)B or B(N,d)A. Details on the implementation of the T-matrix to obtain the final cross sections within the adiabatic distorted wave approximation method are also provided. This code is suitable to be applied for deuteron induced reactions in the range of E d = 10–70 MeV, and provides cross sections with 4% accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Success of digital adiabatic simulation with large Trotter step

The simulation of adiabatic evolution has deep connections with adiabatic quantum computation, the quantum approximate optimization algorithm, and adiabatic state preparation. Here we address the error analysis problem in quantum simulation of adiabatic process using Trotter formulas. Here we show that with additional conditions, the circuit depth can be linear in simulation time T. The improvement comes from the observation that the fidelity error here can't be estimated by the norm distance between evolution operators. This phenomenon is termed the robustness of discretization in digital adiabatic simulation. It can be explained in three steps, from analytical and numerical evidence: (1) The fidelity error should be estimated by applying adiabatic theorem on the effective Hamiltonian instead. (2) Because of the specialty of Riemann-Lebesgue lemma, most adiabatic process is naturally robust against discretization. (3) As the Trotter step gets larger, the spectral gap of effective Hamiltonian tends to close, which results in the failure of digital adiabatic simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Method of adiabatic modes in research of smoothly irregular integrated optical waveguides: zero approximation

We consider the application of the method of adiabatic waveguide modes for calculating the propagation of electromagnetic radiation in three-dimensional (3D) irregular integrated optical waveguides. The method of adiabatic modes takes into account a three-dimensional distribution of quasi-waveguide modes and explicit ('inclined') tangential boundary conditions. The possibilities of the method are demonstrated on the example of numerical research of two major elements of integrated optics: a waveguide of 'horn' type and a thin-film generalised waveguide Luneburg lens by the methods of adiabatic modes and comparative waveguides. (integral optical waveguides)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

First-order derivative couplings between excited states from adiabatic TDDFT response theory

We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.

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

The diffusion approximation versus the telegraph equation for modeling solar energetic particle transport with adiabatic focusing. I. Isotropic pitch-angle scattering

The diffusion approximation to the Fokker-Planck equation is commonly used to model the transport of solar energetic particles in interplanetary space. In this study, we present exact analytical predictions of a higher order telegraph approximation for particle transport and compare them with the corresponding predictions of the diffusion approximation and numerical solutions of the full Fokker-Planck equation. We specifically investigate the role of the adiabatic focusing effect of a spatially varying magnetic field on an evolving particle distribution. Comparison of the analytical and numerical results shows that the telegraph approximation reproduces the particle intensity profiles much more accurately than does the diffusion approximation, especially when the focusing is strong. However, the telegraph approximation appears to offer no significant advantage over the diffusion approximation for calculating the particle anisotropy. The telegraph approximation can be a useful tool for describing both diffusive and wave-like aspects of the cosmic-ray transport.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Comparison of radiative-convective models with constant and pressure-dependent lapse rates

One of the most commonly used models for studying climatic processes is the convective adjustment radiation model. In current radiation models, stable temperature profiles are maintained with a convective adjustment in which the temperature lapse rate is set equal to a critical lapse rate whenever the computed lapse rates exceed the critical value. First introduced by Manabe and Strickler (1964), a variety of convective adjustment models are now in use. It is pointed out that on a global scale, moist adiabatic processes, and thus moist adiabatic lapse rates, approximate the atmospheric temperature profile. Comparisons of profiles from a one-dimensional-radiative-convective model have been made using the conventional 6.5 K/km as the critical lapse rate and the pressure-dependent moist adiabatic lapse rates. For a clear sky and a single effective cloud the surface temperatures are 1 to 3 K higher with the constant 6.5 K/km critical lapse rate.

Hummel, J. R.↗
DOE OSTI2015

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗