Daubechies wavelets as a basis set for density functional pseudopotential calculations

作者：Genovese Luigi^*; Neelov Alexey; Goedecker Stefan; Deutsch Thierry; Ghasemi Seyed Alireza; Willand Alexander; Caliste Damien; Zilberberg Oded; Rayson Mark; Bergman Anders; Schneider Reinhold

来源：Journal of Chemical Physics, 2008, 129(1): 014109.

DOI：10.1063/1.2949547

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances, and an excellent efficiency for parallel calculations.

• 出版日期2008-7-7
• 单位中国地震局