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Coupled Schroedinger equations for diatomic molecules internal motion solved using best adiabatic approximation to obtain energy correction to Born-Oppenheimer method
Adiabatic approximation for nonreactive molecular collisions obtained from variational principle
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.
Ground state energy of molecule in adiabatic approximation
A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.
A counterexample to the adiabatic approximation theorem is given when degeneracies are present. A formulation of an alternative version is proposed. A complete asymptotic decomposition for n dimensional self-adjoint Hamiltonian systems is restated and used.
Nonrelativistic energy of excited vibrational state of molecule calculated in adiabatic approximation shown to be upper bound to exact nonrelativistic energy
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.
A theory for the pitch-angle scattering of cosmic rays in a turbulent magnetic field can be derived from first principles by applying both the quasi-linear and adiabatic approximations to the master equation for the ensemble averaged distribution function. A proof of the failure of these approximations, taken together, is given. Some predictions of the quasi-linear theory, are given. New wave-like propagation modes have been discovered.
An adiabatic approximation is applied to the calculation of turbulent MHD dynamo magnetic fields in thin disks. The adiabatic method is employed to investigate conditions under which magnetic fields generated by disk dynamos permeate the entire disk or are localized to restricted regions of a disk. Two specific cases of Keplerian disks are considered. In the first, magnetic field diffusion is assumed to be dominated by turbulent mixing leading to a dynamo number independent of distance from the center of the disk. In the second, the dynamo number is allowed to vary with distance from the disk's center. Localization of dynamo magnetic field structures is found to be a general feature of disk dynamos, except in the special case of stationary modes in dynamos with constant dynamo number. The implications for the dynamical behavior of dynamo magnetized accretion disks are discussed and the results of these exploratory calculations are examined in the context of the protosolar nebula and accretion disks around compact objects.
By integrating the exact equations of motion, particle orbits have been followed in a good model magnetospheric field consisting of a planetary dipole, forward magnetosphere, and magnetotail current system. Proton energies from 2 eV to 20 keV were used for the full range of equatorial pitch angles and phase. Despite considerable pitch angle scattering in the equatorial plane crossings, it is found, first, that the bounce-averaged cross-tail drift velocity is approximately independent of pitch angle. Second, it is found that, averaged over initial gyrophase, the drift velocity (due to field curvature and gradient) is proportional to proton energy and is given to good approximation by adiabatic approximations, even up to 20 keV, despite the extreme lack of meeting the adiabatic criteria.
A new transport equation for the cosmic-ray omnidirectional intensity is obtained. This equation follows exactly from the coupled pair of differential moment equations we presented earlier. It can be characterized as a nonlocal convection-diffusion equation in which the usual transport coefficients are replaced by time integral operators. The nonlocal equation is shown to reduce to the standard convection-diffusion form if the adiabatic approximation can be applied. In general, the adiabatic approximation does not apply; however, by going to the limits of infinite and zero gyroradius and, in addition, applying the adiabatic approximation, the large- and small-gyroradius transport theories due originally to Jokipii are regained. The validity of these theories as asymptotic limits and as approximate theories in the interplanetary magnetic field is discussed.
Adiabatic exchange equation in electron scattering from multi-electron atoms - elastic scattering cross sections for sodium and lithium
The equation which governs the quasi-linear approximation to the ensemble and gyro-phase averaged one-body probability distribution function is constructed from first principles. This derived equation is subjected to a thorough investigation in order to calculate the possible limitations of the quasi-linear approximation. It is shown that the reduction of this equation to a standard diffusion equation in the Markovian limit can be accomplished through the application of the adiabatic approximation. A numerical solution of the standard diffusion equation in the Markovian limit is obtained for the narrow parallel beam injection. Comparison of the diabatic and adiabatic results explicitly demonstrates the failure of the Markovian description of the probability distribution function. Through the use of a linear time-scale extension the failure of the adiabatic approximation, which leads to the Markovian limit, is shown to be due to mixing of the relaxation and interaction time scales in the presence of the strong mean field.
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.
To study the problem of electron heating in quasi-perpendicular shocks, under the combined effects of 'reversible' motion, in the shock electric potential and magnetic field, and wave-particle interactions a diffusion equation was derived, in the drift (adiabatic) approximation and it was solved by using a Monte Carlo method. The results show that most of the observations can be explained within this framework. The simulation has also definitively shown that the electron parallel temperature is determined by the dc electromagnetic field and not by any wave particle induced heating. Wave-particle interactions are effective in smoothing out the large gradients in phase space produced by the 'reversible' motion of the electrons, thus producing a 'cooling' of the electrons. Some constraints on the wave-particle interaction process may be obtained from a detailed comparison between the simulation and observations. In particular, it appears that the adiabatic approximation must be violated in order to explain the observed evolution of the perpendicular temperature.
Particle energization in Earth's and Jupiter's magnetospheres is discussed. Understanding of the large scale magnetic and electric fields in which charged particles move is reviewed. Orbit theory in the adiabatic approximation is sketched. General conditions for adiabatic breakdown at each of three levels of periodicity are presented. High energy losses and lower energy sources argue for the existence of magnetospheric accelerations. Nonadiabatic acceleration processes are mentioned. Slow diffusive energization by particle interactions with electromagnetic fluctuations is outlined. This mechanism seems adequate at Earth but, operating alone, is unconvincing for Jupiter. Adding spatial diffusion in the radially distended Jovian magnetodisk may resolve the difficulty.