Publications [#243769] of Jianfeng Lu

Papers Published

1. García-Cervera, CJ; Lu, J; Xuan, Y; E, W, Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory, Physical Review B, vol. 79 no. 11 (March, 2009), pp. 115110, American Physical Society (APS), ISSN 1098-0121 [doi]
   (last updated on 2026/01/14)

   Abstract:
   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. © 2009 The American Physical Society.