LINEAR RESPONSE CALCULATIONS USING LAPW AND MIXED BASIS METHODS
|Title||LINEAR RESPONSE CALCULATIONS USING LAPW AND MIXED BASIS METHODS|
|Publication Type||Conference Proceedings|
|Year of Publication||1992|
|Authors||Krakauer, H., Yu R., Zhang Q., Haas C., Singh D., and Liu A.|
|Conference Name||2nd Williamsburg Workshop on First Principles Calculations for Ferroelectrics|
|Conference Location||Williamsburg, Va|
We discuss the use of two alternative basis sets to carry out practical linear response calculations for systems containing transition metal and first row atoms, which exhibit poor convergence in plane-wave based methods. The first approach uses augmented plane-waves as in the LAPW method, and the second uses a new mixed basis method. The relative merits and disadvantages of these are considered. We also discuss the newly introduced projector basis technique that permits Car-Parrinello scaling for the computational workload for both of these methods.