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 |
| Pagination | 105-112 |
| Conference Location | Williamsburg, 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. |