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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, …