Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 140, Issue 3, Pages 315-322Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(01)00248-X
Keywords
density functional theory; linear-scaling; kinetic energy; finite difference; FFT
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We present a method for calculating the kinetic energy of localized functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency. (C) 2001 Elsevier Science B.V. All rights reserved.
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