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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2011

Trapped fermions in a synthetic non-Abelian gauge field

On increasing the coupling strength ({lambda}) of a non-Abelian gauge field that induces a generalized Rashba spin-orbit interaction, the topology of the Fermi surface of a homogeneous gas of noninteracting fermions of density {rho}{approx}k{sub F}{sup 3} undergoes a change at a critical value, {lambda}{sub T}{approx_equal}k{sub F}[Phys. Rev. B 84, 014512 (2011)]. In this paper we analyze how this phenomenon affects the size and shape of a cloud of spin-(1/2) fermions trapped in a harmonic potential such as those used in cold atom experiments. We develop an adiabatic formulation, including the concomitant Pancharatnam-Berry phase effects, for the one-particle states in the presence of a trapping potential and the gauge field, obtaining approximate analytical formulas for the energy levels for some high symmetry gauge field configurations of interest. An analysis based on the local density approximation reveals that, for a given number of particles, the cloud shrinks in a characteristic fashion with increasing {lambda}. We explain the physical origins of this effect by a study of the stress tensor of the system. For an isotropic harmonic trap, the local density approximation predicts a spherical cloud even for anisotropic gauge field configurations. We show, via a calculation of the cloud shape using exact eigenstates, that for certain gauge field configurations there is a systematic and observable anisotropy in the cloud shape that increases with increasing gauge coupling {lambda}. The reasons for this anisotropy are explained using the analytical energy levels obtained via the adiabatic approximation. These results should be useful in the design of cold atom experiments with fermions in non-Abelian gauge fields. An important spin-off of our adiabatic formulation is that it reveals exciting possibilities for the cold-atom realization of interesting condensed matter Hamiltonians by using a non-Abelian gauge field in conjunction with another potential. In particular, we show that the use of a spherical non-Abelian gauge field with a harmonic trapping potential produces a monopole field giving rise to a spherical geometry quantum Hall-like Hamiltonian in the momentum representation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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↗
DOE OSTI2016

Explicit inclusion of nonlocality in ( d , p ) transfer reactions

Traditionally, nucleon-nucleus optical potentials are made local for convenience. In recent work we studied the effects of including nonlocal interactions explicitly in the final state for (d,p) reactions, within the distorted wave Born approximation. Our goal in this work is to develop an improved formalism for nonlocal interactions that includes deuteron breakup and to use it to study the effects of including nonlocal interactions in transfer (d,p) reactions, in both the deuteron and the proton channel. We extend the finite-range adiabatic distorted wave approximation to include nonlocal nucleon optical potentials. We apply our method to (d,p) reactions on 16 O, 40 Ca, 48 Ca, 126 Sn, 132 Sn, and 208 Pb at 10, 20 and 50 MeV. Here, we find that nonlocality in the deuteron scattering state reduces the amplitude of the wave function in the nuclear interior, and shifts the wave function outward. In many cases, this has the effect of increasing the transfer cross section at the first peak of the angular distributions. This increase was most significant for heavy targets and for reactions at high energies. Lastly, our systematic study shows that, if only local optical potentials are used in the analysis of experimental (d, p) transfer cross sections, the extracted spectroscopic factors may be incorrect by up to 40% due to the local approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Spectral representation of adiabatic interaction of cnoidal waves in an isotropic gyrotropic nonlinear medium

We analyse the evolution of the spectra of an approximate solution of the adiabatic interaction problem of two waves with orthogonal circular polarisations in an isotropic gyrotropic nonlinear medium with the second-order group velocity dispersion. It is shown that a gradual 'chaotisation' of the approximate solution for the amplitude of a rapidly changing wave is associated with its non-equidistant frequency spectrum. (wave interaction)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Adiabatic particle motion in a nearly drift-free magnetic field - Application to the geomagnetic tail

An investigation is made of the adiabatic particle motion occurring in an almost drift-free magnetic field. The dependence of the mean drift velocity on the equatorial pitch angle and the variation of the local drift velocity along the trajectories is studied. The fields considered are two-dimensional and resemble the geomagnetic tail. Derivations are presented for instantaneous and average drift velocities, bounce times, longitudinal invariants, and approximations to the adiabatic Hamiltonian. As expected, the mean drift velocity is significantly smaller than the instantaneous drift velocities found at typical points on the trajectory. The slow drift indicates that particles advance in the dawn-dusk direction rather slowly in the plasma sheet of the magnetospheric tail.

Stern, D. P.↗
NASA NTRS2003

Magnetohydrodynamic Jump Conditions for Oblique Relativistic Shocks with Gyrotropic Pressure

Shock jump conditions, i.e., the specification of the downstream parameters of the gas in terms of the upstream parameters, are obtained for steady-state, plane shocks with oblique magnetic fields and arbitrary flow speeds. This is done by combining the continuity of particle number flux and the electromagnetic boundary conditions at the shock with the magnetohydrodynamic conservation laws derived from the stress-energy tensor. For ultrarelativistic and nonrelativistic shocks, the jump conditions may be solved analytically. For mildly relativistic shocks, analytic solutions are obtained for isotropic pressure using an approximation for the adiabatic index that is valid in high sonic Mach number cases. Examples assuming isotropic pressure illustrate how the shock compression ratio depends on the shock speed and obliquity. In the more general case of gyrotropic pressure, the jump conditions cannot be solved analytically with- out additional assumptions, and the effects of gyrotropic pressure are investigated by parameterizing the distribution of pressure parallel and perpendicular to the magnetic field. Our numerical solutions reveal that relatively small departures from isotropy (e.g., approximately 20%) produce significant changes in the shock compression ratio, r , at all shock Lorentz factors, including ultrarelativistic ones, where an analytic solution with gyrotropic pressure is obtained. In particular, either dynamically important fields or significant pressure anisotropies can incur marked departures from the canonical gas dynamic value of r = 3 for a shocked ultrarelativistic flow and this may impact models of particle acceleration in gamma-ray bursts and other environments where relativistic shocks are inferred. The jump conditions presented apply directly to test-particle acceleration, and will facilitate future self-consistent numerical modeling of particle acceleration at oblique, relativistic shocks; such models include the modification of the fluid velocity profile due to the contribution of energetic particles to the momentum and energy fluxes.

Double, Glen P.↗
DOE OSTI2024

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. Furthermore, the efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH 2 NH 2 + .

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

First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse

A computational method based on a first-principles multiscale simulation has been used for calculating the optical response and the ablation threshold of an optical material irradiated with an ultrashort intense laser pulse. The method employs Maxwell's equations to describe laser pulse propagation and time-dependent density functional theory to describe the generation of conduction band electrons in an optical medium. Optical properties, such as reflectance and absorption, were investigated for laser intensities in the range 10{sup 10} W/cm{sup 2} to 2 × 10{sup 15} W/cm{sup 2} based on the theory of generation and spatial distribution of the conduction band electrons. The method was applied to investigate the changes in the optical reflectance of α-quartz bulk, half-wavelength thin-film, and quarter-wavelength thin-film and to estimate their ablation thresholds. Despite the adiabatic local density approximation used in calculating the exchange–correlation potential, the reflectance and the ablation threshold obtained from our method agree well with the previous theoretical and experimental results. The method can be applied to estimate the ablation thresholds for optical materials, in general. The ablation threshold data can be used to design ultra-broadband high-damage-threshold coating structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Time-dependent potential-functional embedding theory

We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na{sub 4} cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na{sub 4} cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.

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

Vibrational coherences in charge-transfer dyes: A non-adiabatic picture

Essential-state models efficiently describe linear and nonlinear spectral properties of different families of charge-transfer chromophores. Here, the essential-state machinery is applied to the calculation of the early-stage dynamics after ultrafast (coherent) excitation of polar and quadrupolar chromophores. The fully non-adiabatic treatment of coupled electronic and vibrational motion allows for a reliable description of the dynamics of these intriguing systems. In particular, the proposed approach is reliable even when the adiabatic and harmonic approximations do not apply, such as for quadrupolar dyes that show a multistable, broken-symmetry excited state. Our approach quite naturally leads to a clear picture for a dynamical Jahn-Teller effect in these systems. The recovery of symmetry due to dynamical effects is however disrupted in polar solvents where a static symmetry lowering is observed. More generally, thermal disorder in polar solvents is responsible for dephasing phenomena, damping the coherent oscillations with particularly important effects in the case of polar dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗