Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 90: Electronic structure III

O 90.1: Vortrag

Donnerstag, 17. März 2011, 17:15–17:30, WIL C107

(contribution withdrawn) Implementation of PAW method in localized-basis-set SIESTA code — •Tristana Sondon and Chu Chun Fu — SRMP - CEA - Saclay, 91191 Gif-sur-yvette Cedex, France

The Projector Augmented Wave Method (PAW)has been demonstrated to be a particularly efficient and accurate approach to perform electronic structure calculations. The main advantage of this method is that it has a computational cost similar to that of a pseudo-potential calculation while retaining the key physics of all electron methods, including the correct nodal behavior of the valence electron wave functions. The SIESTA code is an efficient DFT code that uses a linear combination of pseudo-atomic orbitals (LCAO) as a basis set, and in the present form of the code, the calculations are made within the formalism of Norm-Conserving Pseudo-Potentials of the Troullier-Martins type in their fully non-local form. The PAW method is already implemented in many plane-wave codes, by modifiying the previous available Ultra-Soft pseudo-potential scheme, but in our case, more significant changes to the code are required. The inclusion of PAW is expected to achieve a combination of the high accuracy of the PAW method with a more efficient LCAO basis set. The specific characteristics and main approximations of this implementation will be reported. In order to highlight the performance of PAW, we will show detailed comparison of point defects properties in Fe and Fe-Cr alloys predicted by various pseudo-potential aproaches, with the ones calculated with the PAW method for different type of basis sets (plane-waves and LCAO).