Dirac transformations

For many-electron molecules, the Hartree-Fock wavefunction that is computed by conventional electronic structure packages, such as GAUSSIAN, can be expanded from singleparticle molecular orbitals, i /i(r), that are themselves constructed from atom-centered gaussians that are functions of coordinate-space variables. The phase information that is contained in the molecular orbitals is necessary to define the wavefunction in momentum-space. In other words, the density in coordinate-space cannot be Fourier transformed into the density in momentum-space. Rather, within the context of molecular orbital theory, the electron density in momentum space is obtained by a Fourier-Dirac transformation of all of the v /i (r) s, followed by reduction of the phase information, weighting by the orbital occupation numbers. 

Transformation properties of Dirac spinors in particular under inversions Marshak, R. E., and Sudarshan, E. C. G., Introduction to Elementary Particle Physics, Interscience Publishers, Inc., New York, 1961. 

Its poles are determined to any order of by expansion of M. However, even in the lowest order in the inverse Laplace transformation, which restores the time kinetics of Kemni, keeps all powers to Jf (t/xj. This is why the theory expounded in the preceding section described the long-time kinetics of the process, while the conventional time-dependent perturbation theory of Dirac [121] holds only in a short time interval after interaction has been switched on. By keeping terms of higher order in i, we describe the whole time evolution to a better accuracy. 

The inclusion of (nonrelativistic) property operators, in combination with relativistic approximation schemes, bears some complications known as the picture-change error (PCE) [67,190,191] as it completely neglects the unitary transformation of that property operator from the original Dirac to the Schrodinger picture. Such PCEs are especially large for properties where the inner (core) part of the valence orbital is probed, for example, nuclear electric field gradients (EEG), which are an important... 

Reiher, M. and Wolf A. (2004) Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas—Kroll—Hess transformation up to arbitrary order. Journal of Chemical Physics, 121, 10945-10956. 

We may also evaluate the Fourier transform <5( ) of the Dirac delta function... 

Fourier transforms boxcar function 274 Cauchy function 276 convolution 272-273 Dirac delta function 277-279 Gaussian function 275-276 Lorentzian function 276-277 shah function 277-279 triangle function 275 fraction, rational algebraic 47 foil width at half maximum (FWHM) 55, 303... 

Now, we may recall the representation III of the autocorrelation function because its Fourier transform leads to the well-known Franck-Condon progression of delta Dirac peaks appearing in the pioneering work of Marechal and Witkowski [7]. In this representation III, the general autocorrelation function (2) takes the form... 

On the other hand, the undamped autocorrelation function (17) we have obtained within the standard approach avoiding the adiabatic approximation must lead after Fourier transform to spectral densities involving very puzzling Dirac delta peaks given by... 

Our approach is based on a systematic semiclassical study of the Dirac equation. After separating particles and anti-particles to arbitrary powers in h, a semiclassical expansion of the quantum dynamics in the Heisenberg picture is developed. To leading order this method produces classical spin-orbit dynamics for particles and anti-particles, respectively, that coincide with the findings of Rubinow and Keller Hamiltonian relativistic (anti-) particles drive a spin precession along their trajectories. A modification of that method leads to a semiclassical equivalent of the Foldy-Wouthuysen transformation resulting in relativistic quantum Hamiltonians with spin-orbit coupling. 

In the previous discussion the semiclassical separation of particles and antiparticles employed projection operators and the associated subspaces of the Hilbert space. By suitable choices of bases such a separation can also be constructed with the help of unitary operators rotating the Hamiltonian into a block-diagonal form. Such a procedure is closely analogous to the Foldy-Wouthuysen transformation that provides a similar separation in a non-relati-vistic limit. A (unitary) semiclassical Foldy-Wouthuysen transformation Usc rotates the Dirac-Hamiltonian Hd into... 

Abstract. Within the context of the Thermofield Dynamics, we introduce generalized Bogoliubov transformations which accounts simultaneously for spatial com-pactification and thermal effects. As a specific application of such a formalism, we consider the Casimir effect for Maxwell and Dirac fields at finite temperature. Particularly, we determine the temperature at which the Casimir pressure for a massless fermionic field in a cubic box changes its nature from attractive to repulsive. This critical temperature is approximately 100 MeV when the edge of the cube is of the order of the confining length ( 1 fm) for baryons. 

The Dirac delta function clearly provides one form of spectra which has an analytical transform to the viscoelastic experimental regimes discussed so far. An often overlooked function was developed by Tobolsky6 and Smith.7 They noted that particular forms of the relaxation or retardation spectra have exact analytical transforms. These functions give well defined spectra and provide good fits to experimental data. The relaxation spectrum is defined by the function ... 

Heisenberg s principle of uncertainty (or indeterminacy) was based in the Dirac-Jordan transformation theory (see Kragh, Dirac, 44) P. A. M. Dirac, "The Physical Interpretation of the Quantum Dynamics,"... 

Theoretically, the best possible input pulse would be an impulse or a Dirac function S, y. The Fourier transformation of is equal to unity at all frequencies. 

We now consider how to eliminate the spin-orbit interaction, but not scalar relativistic effects, from the Dirac equation (25). The straightforward elimination of spin-dependent terms, taken to be terms involving the Pauli spin matrices, certainly does not work as it eliminates all kinetic energy as well. A minimum requirement for a correct procedure for the elimination of spin-orbit interaction is that the remaining operator should go to the correct non-relativistic limit. However, this check does not guarantee that some scalar relativistic effects are eliminated as well, as pointed out by Visscher and van Lenthe [44]. Dyall [12] suggested the elimination of the spin-orbit interaction by the non-unitary transformation... 

The Dirac equation is invariant to Lorentz transformations [8], a necessary requirement of a relativistic equation. In the limit of large quantum numbers the Dirac equation reduces to the Klein-Gordon equation [9,10]. The time-independent form of Dirac s Hamiltonian is given by... 

Here, X is to be determined by imposing that the resulting transformed Dirac Hamiltonian is block diagonal. It is fairly easy to see that this leads to an equation... 

As we can see, the FW two-component wave function is not the large component of the Dirac spinor, but it is related to it by an expression involving X. Consider a similarity transformation based on U parameterized as... 

In this case, X is to be determined by requiring that the off-diagonal blocks of the resulting transformed Dirac Hamiltonian vanishes. It can be shown that the equation for X is identical to the one we obtained in the case of a unitary transformation as given in equation (38). In this case, the effective Hamiltonian hn and wave function xp, can be written as... 

As seen from equation (50), the ESC Hamiltonian is energy dependent and Hermitian. For a fixed value of E, the ESC Hamiltonian can be diagonalized and the resulting solutions, in principle, form a complete orthonormal set. The eigenfunctions of are identical to the large component of the Dirac spinor. When Z — 0, equations (38) and (44) give us the similarity transformed Hamiltonian... 

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