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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
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
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, …
Simulation Of Inviscid Multi-Species Plasma Flow, Alexandre Martin, Marcelo Reggio, Jean-Yves Trépanier
Simulation Of Inviscid Multi-Species Plasma Flow, Alexandre Martin, Marcelo Reggio, Jean-Yves Trépanier
Alexandre Martin
A multi-species solver for plasma at thermodynamical equilibrium is developed. A numerical scheme, based on Roe's, is implemented with some modification regarding the average quantities. A perfect gas treatment is carried out for validations, and a quasi-real gas treatment is also presented. The latter takes into account the changes in the composition of the gas caused by fluctuations in temperature and density.
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
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 sphere mixtures, we could not find stable nonuniform solutions. Preliminary calculations within a Modified-Weighted …
The Age Of Entanglement
David D Nolte
Quantum mechanics is a venerable field of study. The year 2000 marked the 100th anniversary of theoriginal quantum hypothesis proposed by Max Planck in November of 1900. Few current fields in physicsor engineering are as old as quantum mechanics. It predates relativity, both special and general. It predatesnuclear and particle physics. Quantum mechanics even predates universal acceptance of the molecularhypothesis, that is, that all matter is made up of individual molecules in thermal motion. It may be hard tobelieve, but this happened only after Einstein's paper on Brownian motion was published in his miracleyear 1905.