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- Copyright
- Copyright © IOP Publishing Ltd
- ISSN
- 0953-8984
- eISSN
- 1361-648X
- DOI
- 10.1088/0953-8984/14/11/302
- Publisher site
- See Article on Publisher Site
Abstract
We have developed and implemented a selfconsistent densityfunctional method using standard norm-conservingpseudopotentials and a flexible, numericallinear combination of atomic orbitals basis set,which includes multiple-zeta and polarization orbitals.Exchange and correlation are treated with the local spin densityor generalized gradient approximations. The basis functions andthe electron density are projected on a real-space grid, inorder to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations thatscales linearly with the size of the system. We use a modifiedenergy functional, whose minimization produces orthogonalwavefunctions and the same energy and density as the Kohn-Shamenergy functional, without the need for an explicitorthogonalization. Additionally, using localized Wannier-likeelectron wavefunctions allows the computation time and memoryrequired to minimize the energy to also scale linearly withthe size of the system. Forces and stresses are also calculatedefficiently and accurately, thus allowing structural relaxationand molecular dynamics simulations.
Journal
Journal of Physics: Condensed Matter – IOP Publishing
Published: Mar 8, 2002