Uses Made of Computer Algebra in Physics

Computer algebra is a tool building activity. This paper is a review of acceptance of this tool by physicists and theoretical chemists during the period from the EUROSAM-79 survey to the Spring of 1988, as reflected by the literature which quotes computer algebra. After considering the traditional areas of application; celestial mechanics, relativity and quantum mechanics, we extend our examination to other areas of physics which would appear, from the literature, to be using computer algebra efficiently: fluid mechanics, plasma physics, optics, perturbation technology, continuum mechanics, numerical analysis for physics, mechanics, non-linear evolution equations, theoretical chemistry and other applications

Phase space formalisms of quantum mechanics with singular kernel

The equivalence of the Rivier-Margenau-Hill and Born-Jordan-Shankara phase space formalisms to the conventional operator approach of quantum mechanics is demonstrated. It is shown that in spite of the presence of singular kernels the mappings relating phase space functions and operators back and forth are possible.Comment: 15 pages, no figures, LATE

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

Compressibility and Electronic Structure of MgB2 up to 8 GPa

The lattice parameters of MgB2 up to pressures of 8 GPa were determined using high-resolution x-ray powder diffraction in a diamond anvil cell. The bulk modulus, B0, was determined to be 151 +-5 GPa. Both experimental and first-principles calculations indicate nearly isotropic mechanical behavior under pressure. This small anisotropy is in contrast to the 2 dimensional nature of the boron pi states. The pressure dependence of the density of states at the Fermi level and a reasonable value for the average phonon frequency account within the context of BCS theory for the reduction of Tc under pressure.Comment: REVTeX file. 4 pages, 4 figure

Multifragmentation of non-spherical nuclei

The shape influence of decaying thermalized source on various characteristics of multifragmentation as well as its interplay with effects of angular momentum and collective expansion are first studied and the most pertinent variables are proposed. The analysis is based on the extension of the statistical microcanonical multifragmentation model.Comment: 5 pages, 4 figure

High Pressure Thermoelasticity of Body-centered Cubic Tantalum

We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and temperatures up to 10000 K. Electronic excitation contributions to the free energy were included from the band structures, and phonon contributions were included using the particle-in-a-cell (PIC) model. The computed elastic constants agree well with available ultrasonic and diamond anvil cell data at low pressures, and shock data at high pressures. The shear modulus $c_{44}$ and the anisotropy change behavior with increasing pressure around 150 GPa because of an electronic topological transition. We find that the main contribution of temperature to the elastic constants is from the thermal expansivity. The PIC model in conjunction with fast self-consistent techniques is shown to be a tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review

Continuous-wave Doppler-cooling of hydrogen atoms with two-photon transitions

We propose and analyze the possibility of performing two-photon continuous-wave Doppler-cooling of hydrogen atoms using the 1S-2S transition. "Quenching" of the 2S level (by coupling with the 2P state) is used to increase the cycling frequency, and to control the equilibrium temperature. Theoretical and numerical studies of the heating effect due to Doppler-free two-photon transitions evidence an increase of the temperature by a factor of two. The equilibrium temperature decreases with the effective (quenching dependent) width of the excited state and can thus be adjusted up to values close to the recoil temperature.Comment: 11 pages, 4 figures in eps forma

Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles

Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu{3}Ti{4}O{12}. Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical phonon frequencies and mode effective charges. The computed phonon frequencies of CdCu{3}Ti{4}O{12} are found to be in excellent agreement with experiment, and the computed lattice contribution to the intrinsic static dielectric constant (~60) also agrees exceptionally well with a recent optical absorption experiment. These results provide further support for a picture in which the lattice dielectric response is essentially conventional, suggesting an extrinsic origin for the anomalous low-frequency dielectric response recently observed in both materials.Comment: 5 pages; uses REVTEX macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/lh_cdct/index.htm

Global Properties of fp-Shell Interactions in Many-nucleon Systems

Spectral distribution theory, which can be used to compare microscopic interactions over a broad range of nuclei, is applied in an analysis of two modern effective interactions based on the realistic CD-Bonn potential for $0\hbar\Omega$ no-core shell model calculations in the fp shell, as well as in a comparison of these with the realistic shell-model GXPF1 interaction. In particular, we explore the ability of these interaction to account for the development of isovector pairing correlations and collective rotational motion in the fp shell. Our findings expose the similarities of these two-body interactions, especially as this relates to their pairing and rotational characteristics. Further, the GXPF1 interaction is used to determine the strength parameter of a quadrupole term that can be used to augment an isovector-pairing model interaction with Sp(4) dynamical symmetry, which in turn is shown to yield reasonable agreement with the low-lying energy spectra of $^{58}$Ni and $^{58}$Cu.Comment: 21 pages, 3 figures, accepted in Nuclear Physics