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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.