We present a linear-scaling method for electronic structure computations in the context of Kohn-Sham density functional theory (DFT). The method is based on a subspace iteration, and takes advantage of the nonorthogonal formulation of the Kohn-Sham functional, and the improved localization properties of nonorthogonal wave functions. A one-dimensional linear problem is presented as a benchmark for the analysis of linear-scaling algorithms for Kohn-Sham DFT. Using this one-dimensional model, we study the convergence properties of the localized subspace-iteration algorithm presented. We demonstrate the efficiency of the algorithm for practical applications by performing fully three-dimensional computations of the electronic density of alkane chains.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Mar 3 2009|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics