LINEAR RESPONSE CALCULATIONS USING LAPW AND MIXED BASIS METHODS

TitleLINEAR RESPONSE CALCULATIONS USING LAPW AND MIXED BASIS METHODS
Publication TypeConference Proceedings
Year of Publication1992
AuthorsKrakauer, H., Yu R., Zhang Q., Haas C., Singh D., and Liu A.
Conference Name2nd Williamsburg Workshop on First Principles Calculations for Ferroelectrics
Pagination105-112
Conference LocationWilliamsburg, Va
Abstract

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.