corner
corner
APS » Journals » Phys. Rev. B » Volume 79 » Issue 11
< Previous Article | Next Article >

Phys. Rev. B 79, 115110 (2009) [13 pages]

Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory

Download: PDF (325 kB) Buy this article Export: BibTeX or EndNote (RIS)

C. J. García-Cervera*
Department of Mathematics, University of California, Santa Barbara, California 93106, USA

Jianfeng Lu† and Yulin Xuan‡
PACM, Princeton University, Princeton, New Jersey 08544, USA

Weinan E§
Department of Mathematics and PACM, Princeton University, Princeton, New Jersey 08544, USA

Received 4 August 2008; revised 3 February 2009; published 13 March 2009

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

URL:
http://link.aps.org/doi/10.1103/PhysRevB.79.115110
DOI:
10.1103/PhysRevB.79.115110
PACS:
31.15.E−, 31.15.xr, 31.15.xf, 71.15.−m

*cgarcia@math.ucsb.edu

†jianfeng@math.princeton.edu

‡weinan@princeton.edu

§weinan@princeton.edu

 
< Previous Article | Next Article >