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Full-Text Articles in Physics

Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov Dec 2001

Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov

Duane D. Johnson

We compare screened real-space and reciprocal-space implementations of Korringa-Kohn-Rostoker electronic-structure method for their applicability to largescale problems requiring various levels of accuracy. We show that real-space calculations in metals can become impractical to describe energies. We suggest a combined r- and k-space scheme as the most efficient and flexible strategy for accurate energy calculations. Our hybrid code is suitable for (parallel) large-scale calculations involving complex, multicomponent systems. We also discuss how details of numerical procedures can affect accuracy of such calculations.


Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson Nov 2001

Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson

Duane D. Johnson

Density functional theory (DFT) has provided many insights into the freezing of simple fluids. Several analytical and numerical solution have shown that the DFT provides an accurate description of freezing of hard spheres and their mixtures. Compared to other techniques, numerical, grid-based algorithms for solving the DFT equations have more variational freedom and are capable of describing subtle behavior, as that seen in mixtures with multipeaked density profiles. However the grid-based approach is sensitive to the coarseness of the mesh employed. Here we summarize how the granularity of the mesh affects the freezing point within the DFT. For coarse meshes ...


Microscopic Kinetics And Time-Dependent Structure Factors, T. Aspelmeier, Beate Schmittmann, R. K. P. Zia Jul 2001

Microscopic Kinetics And Time-Dependent Structure Factors, T. Aspelmeier, Beate Schmittmann, R. K. P. Zia

Beate Schmittmann

The time evolution of structure factors (SF) in the disordering process of an initially phase-separated lattice depends crucially on the microscopic disordering mechanism, such as Kawasaki dynamics (KD) or vacancy-mediated disordering (VMD). Monte Carlo simulations show unexpected “dips” in the SFs. A phenomenological model is introduced to explain the dips in the odd SFs, and an analytical solution of KD is derived, in excellent agreement with simulations. The presence (absence) of dips in the even SFs for VMD (KD) marks a significant but not yet understood difference of the two dynamics.


Higher Twist Corrections And Maxima For Dis On A Proton In The High Density Qcd Region, E. Gotsman, Eugene Levin, U. Maor, L. Mclerran, Kirill Tuchin Jan 2001

Higher Twist Corrections And Maxima For Dis On A Proton In The High Density Qcd Region, E. Gotsman, Eugene Levin, U. Maor, L. Mclerran, Kirill Tuchin

Kirill Tuchin

We show that the ratio of different structure functions have a maximum which depends on energy. We argue, using the Golec-Biernat and Wusthoff model as well as the eikonal approach, that these maxima are functions of the saturation scale. We analyze leading and higher twist contributions for different observables to check whether a kinematic region exists where high parton density effects can be detected experimentally.


The Pomeron Intercept In Lambda Phi**Theory In 4 Minkowski + 1 Compact Dimensions, Kirill Tuchin Jan 2001

The Pomeron Intercept In Lambda Phi**Theory In 4 Minkowski + 1 Compact Dimensions, Kirill Tuchin

Kirill Tuchin

We calculate the total cross section for two scalar particles scattering at high energies in λφ3 theory in five dimensions, four of which are usual Minkowski ones and the fifth is compact. It is shown that the cross section is dominated by exchange of Pomeron whose intercept is larger than in usual four-dimensional case.


Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson Jan 2001

Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson

Duane D. Johnson

various size ratios, σ2/σ1, using density functional theory. The Grand Potential is minimized using an unbiased, discrete, real-space mesh that does not constrain the shape of the density, and, in many cases, leads to solutions qualitatively different from those using Gaussians and plane-waves. Besides the usual face-centered-cubic solid-solution phase for σ2/σ1≈1.0, we find a sublattice-melt phase for σ2/σ1=0.85–0.5 (where the small-sphere density is nonlocalized and multi-peaked) and the NaCl phase for σ2/σ1=0.45–0.35 (when the small-sphere density again sharpens). For a range of size ratios of soft ...


Propagating Conformational Changes Over Long (And Short) Distances In Proteins, Edward Yu, Daniel E. Koshland Jr. Jan 2001

Propagating Conformational Changes Over Long (And Short) Distances In Proteins, Edward Yu, Daniel E. Koshland Jr.

Edward Yu

The problem of the propagation of conformational changes over long distances or through a closely packed protein is shown to fit a model of a ligand-induced conformational change between two protein states selected by evolution. Moreover, the kinetics of the pathway between these states is also selected so that the energy of ligand binding and the speed of the transition between conformational states are physiologically appropriate. The crystallographic data of a wild-type aspartate receptor that has negative cooperativity and a mutant that has no cooperativity but has native transmembrane signaling are shown to support this model.