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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Consistent dynamics of the components of an elliptically polarised wave with zero mean amplitudes in a nonlinear isotropic gyrotropic medium in the adiabatic approximation

The adiabatic approximation is used to obtain an analytical solution to a nonintegrable problem of propagation of a plane elliptically polarised light wave with zero mean amplitudes of orthogonal circularly polarised field components through an isotropic gyrotropic medium with local and nonlocal components of Kerr nonlinearity and second-order group velocity dispersion. We describe the aperiodic evolution of bound (attributable to the medium nonlinearity) paired states, which are responsible for the propagation of two orthogonal polarisation components – cnoidal waves with significantly different periods. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Adiabatic approximation and Aharonov-Casher bands in twisted homobilayer transition metal dichalcogenides

Topological flat moiré bands with nearly ideal quantum geometry have been identified in homobilayer transition metal dichalcogenide moiré superlattices, and are thought to be crucial for understanding the fractional Chern insulating states recently observed therein. Previous study proposed viewing the system using an adiabatic approximation that replaces the position dependence of the layer spinor with a nonuniform periodic effective magnetic field. When the local zero-point kinetic energy of this magnetic field cancels identically against that of an effective Zeeman energy, a Bloch-band version of Aharonov-Casher zero-energy modes, which we refer to as Aharonov-Casher band, emerges leading to ideal quantum geometry. Here, we critically examine the validity of the adiabatic approximation and identify the parameter regimes under which Aharonov-Casher bands emerge. We show that the adiabatic approximation is accurate for a wide range of parameters including those realized in experiments. Furthermore, we show that while the cancellation leading to the emergence of Aharonov-Casher bands is generally not possible beyond the leading Fourier harmonic, the leading harmonic is the dominant term in the Fourier expansions of the zero-point kinetic energy and Zeeman energy. Finally, the leading harmonic expansion accurately captures the trend of the bandwidth and quantum geometry, although it may fail to quantitatively reproduce more detailed information about the bands such as the Berry curvature distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Practical application of the adiabatic approximation and its simplified version for solving a nonintegrable system of nonlinear Schrödinger equations

Using the example of the interaction of two cnoidal waves with essentially different periods, we compare the results of the application of the adiabatic approximation and its simplified version in the process of solving a nonintegrable system of nonlinear Schrödinger equations. The time boundary of the region of applicability of the simplified adiabatic-approximation version is estimated. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electron–Phonon Coupling in Eliashberg–McMillan Theory Beyond Adiabatic Approximation

Eliashberg–McMillan theory of superconductivity is essentially based on the adiabatic approximation. Small parameter of perturbation theory is given by λ((Ω{sub 0})/(E{sub F})) ≪ 1, where λ is the dimensionless electron–phonon coupling constant, Ω{sub 0} is characteristic phonon frequency, while E{sub F} is Fermi energy of electrons. Here we present an attempt to describe the electron–phonon interaction within Eliashberg–McMillan approach in situation, when characteristic phonon frequency Ω{sub 0} becomes large enough (comparable to, or exceeding, the Fermi energy E{sub F}). We consider the general definition of electron–phonon pairing coupling constant λ, taking into account the finite value of phonon frequency. Also, we obtain the simple expression for generalized coupling constant λ-tilde that determines the mass renormalization, with the account of finite width of conduction band, which describes the smooth transition from the adiabatic regime to the region of strong nonadiabaticity. In the case of strong nonadiabaticity, when Ω{sub 0} ≫ E{sub F}, the new small parameter appears, λ((E{sub F})/(Ω{sub 0})) ~ λ(D/(Ω{sub 0})) ≪ 1 (D is conduction band half-width), and corrections to electronic spectrum become irrelevant. At the same time, the temperature of superconducting transition T{sub c} in antiadiabatic limit is still determined by Eliashberg–McMillan coupling constant λ, while the preexponential factor in the expression for T{sub c}, conserving the form typical of weak-coupling theory, is determined by the bandwidth (Fermi energy). For the case of interaction with a single optical phonon, we derive the single expression for T{sub c}, valid both in adiabatic and antiadiabatic regimes and describing the continuous transition between these two limiting cases. The results obtained are discussed in the context of superconductivity in FeSe/STO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

A decomposition of the exact exchange–correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange–correlation hole and the difference between the one-body density matrix of the interacting and Kohn–Sham systems, which must be approximated in terms of quantities accessible from the Kohn–Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional. In particular, it is known that the exact exchange-correlation functional has memory-dependence, but in practise adiabatic approximations are used which ignore this. Here we review the development of non-adiabatic functional approximations, their impact on calculations, and challenges in developing practical and accurate memory-dependent functionals for general purposes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formula

Small symmetric molecules and low-dimensional model Hamiltonians are excellent systems for benchmarking theories to compute tunneling splittings. In this work, we investigate a three dimensional model Hamiltonian coupled to a harmonic bath that describes concerted proton transfer in the formic acid dimer. The three modes include the symmetric proton stretch, the symmetric dimer rock, and the dimer stretch. These modes provide a paradigm for the symmetric and anti-symmetric coupled tunneling pathways, these being recognized in the literature as two of the more important classes of coupling. The effects of selective vibrational excitation and coupling to a bath on the tunneling splittings are presented. The splittings for highly excited states are computed using a novel method that makes an adiabatic approximation to the Herring estimate. Results, which are in excellent agreement with the exact splittings, are compared with those obtained using the Makri-Miller approach. This latter method has been shown to provide quality results for tunneling splittings including highly excited vibrational states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Stopping power beyond the adiabatic approximation

Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on the time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. Particularly, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Collective motion of two-electron atom in hyperspherical adiabatic approximation

This work is devoted to calculate bound states in the two-electron atoms. The separation of variables has carried out in hyper spherical coordinate system (R, θ, α). Assuming collective motion of the electrons, where the hper angle (α∼π/4) and (θ∼π). The separation of the rotational variables leads to system of differential equations with more simple form as compared with non restricted motion. Energy of doubly excited P{sup e} and D{sup 0} states are calculated semi classically by using quantization condition of Bohr -Somerfield. The results compared with previously published data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Kinetic and interaction components of the exact time-dependent correlation potential

The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and these depend nonlocally on the density in space and time. We analyze the xc potential by decomposing it into kinetic and interaction components and comparing each with their exact-adiabatic counterparts, for a range of dynamical situations in model one-dimensional two-electron systems. We find that often, but not always, the kinetic contribution is largely responsible for these features that are missed by the adiabatic approximation. The adiabatic approximation often makes a smaller error for the interaction component, which we write in two parts, one being the Coulomb potential due to the time-dependent xc hole. Non-adiabatic features of the kinetic component were also larger than those of the interaction component in cases that we studied when there is negligible step structure. In ground-state situations, step and peak structures arise in cases of static correlation, when more than one determinant is essential to describe the interacting state. We investigate the time-dependent natural orbital occupation numbers and find the corresponding relation between these and the dynamical step is more complex than for the ground-state case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Developing new and understanding old approximations in TDDFT

When a system has evolved far from a ground-state, the adiabatic approximations commonly used in time-dependent density functional theory calculations completely fail in some applications, while giving qualitatively good predictions in others, and sometimes even quantitative predictions. It is not clearly understood why this is so, and developing practical approximations going beyond the adiabatic approximation remains a challenge. This paper explores three different lines of investigation. First, an expression for the exact time-dependent exchange–correlation potential suggests that the accuracy of an adiabatic approximation is intimately related to the deviation between the natural orbital occupation numbers of the physical system and those of the Kohn–Sham system, and we explore this on some exactly-solvable model systems. The exact expression further suggests a path to go beyond the adiabatic approximations, and in the second part we discuss a newly proposed class of memory-dependent approximations developed in this way. Finally, we derive a new expression for the exact exchange–correlation potential from a coupling-constant path integration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Nonadiabatic quantum Liouville and master equations in the adiabatic basis

A compact form of nonadiabatic molecular Hamiltonian in the basis of adiabatic electronic states and nuclear position states is presented. The Hamiltonian, which includes both the first and the second derivative couplings, is Hermitian and thus leads to a standard expression for the quantum Liouville equation for the density operator. With the application of a projection operator technique, a quantum master equation for the diagonal components of the density operator is derived. Under the assumption that nuclear states are much more short ranged compared to electronic states and assuming no singularity, a semi-adiabatic approximation is invoked, which results in expressions for the nonadiabatic molecular Hamiltonian and the quantum Liouville equation that are much more amenable to advanced quantum dynamics calculation. The semi-adiabatic approximation is also applied to a resonance energy transfer system consisting of a donor and an acceptor interacting via Coulomb terms, and explicit detailed expressions for exciton-bath Hamiltonian including all the non-adiabatic terms are derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H{sup d}, and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility, has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H{sup d} individually provides a starting point (seed) from which convergence of the full H{sup d} construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4{sup 1}A states of phenol and the 1,2{sup 1}A states of NH{sub 3}, states which are coupled by conical intersections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

TeV Cosmic-Ray Anisotropy from the Magnetic Field at the Heliospheric Boundary

In this study, we performed numerical calculations to test the suggestion by Desiati and Lazarian that the anisotropies of TeV cosmic rays may arise from their interactions with the heliosphere. For this purpose, we used a magnetic field model of the heliosphere and performed direct numerical calculations of particle trajectories. Unlike earlier papers testing the idea, we did not employ time-reversible techniques that are based on Liouville's theorem. We showed numerically that for scattering by the heliosphere, the conditions of Liouville's theorem are not satisfied, and the adiabatic approximation and time-reversibility of the particle trajectories are not valid. Finally, our results indicate sensitivity to the magnetic structure of the heliospheric magnetic field, and we expect that this will be useful for probing this structure in future research.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modeling of different scenarios of thin current sheet equilibria in the Earth’s magnetotail

The Earth’s magnetosphere is an open dynamic system permanently interacting with the solar wind, i.e., the plasma flow from the Sun. Some plasma processes in the magnetosphere are of spontaneous explosive character, while others develop rather slowly as compared to the characteristic times of plasma particle motion in it. The large-scale current sheet in the magnetotail can be in an almost equilibrium state both in quiet periods and during geomagnetic perturbations, and its variations can be considered quasistatic. Thus, under some conditions, the magnetotail current sheet can be described as an equilibrium plasma system. Its state depends on various parameters, in particular, on those determining the dynamics of charged particles. Knowing the main governing parameters, one can study the structure and properties of the current sheet equilibrium. This work is devoted to the self-consistent modeling of the equilibrium thin current sheet (TCS) of the Earth’s magnetotail, the thickness of which is comparable with the ion gyroradius. The main objective of this work is to examine how the TCS structure depends on the parameters characterizing the particle dynamics and magnetic field geometry. A numerical hybrid self-consistent TCS model in which the tension of magnetic field lines is counterbalanced by the inertia of ions moving through the sheet is constructed. The ion dynamics is considered in the quasi-adiabatic approximation, while the electron motion, in the conductive fluid approximation. Depending on the values of the adiabaticity parameter κ (which determines the character of plasma particle motion) and the dimensionless normal component of the magnetic field b{sub z}, the following two scenarios are considered: (A) the adiabaticity parameter is proportional to the particle energy and b{sub z} = const and (B) the particle energy is fixed and the adiabaticity parameter is proportional to b{sub z}. The structure of the current sheet and particle dynamics in it are studied as functions of the parameters κ and b{sub z}. It is shown that, in scenario A, the current sheet thickness decreases with increasing adiabaticity parameter due to a decrease in the ion gyroradius. Accordingly, the radius of curvature of magnetic field lines decreases, which leads to an increase in the contribution of electron drift currents near the neutral plane z = 0. Numerical simulations demonstrate that current equilibria can exist if the adiabaticity parameter lies in the range 0.05 ≤ κ ≤ 0.7. At κ ∼ 0.7, the contribution of electron drift currents to the total current density is much larger than the contribution of ions and the ion motion becomes chaotic. At larger values of the adiabaticity parameter, no equilibrium solutions were found in the framework of the given one-dimensional model. Therefore, the value κ = 0.7 corresponds to the upper applicability limit of the quasi-adiabatic model of the current sheet. In scenario B, an increase in the parameter κ leads to the appearance of a large number of quasi-trapped ions in the current sheet, due to which the current sheet thickens and the amplitude of the current density decreases. As a result, equilibrium solutions exist in a much narrower range of the adiabaticity parameter, 0.05≤ κ ≤ 0.25. Consequences of the existence of parametric boundaries of equilibrium solutions for the TCS under actual geomagnetic conditions are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗