The SIESTA method for ab initio orderN materials simulation
Abstract
We have developed and implemented a selfconsistent density functional method using standard normconserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiplezeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a realspace grid, in order to calculate the Hartree and exchangecorrelation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the KohnSham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannierlike electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.
 Publication:

Journal of Physics Condensed Matter
 Pub Date:
 March 2002
 DOI:
 10.1088/09538984/14/11/302
 arXiv:
 arXiv:condmat/0104182
 Bibcode:
 2002JPCM...14.2745S
 Keywords:

 Condensed Matter  Materials Science
 EPrint:
 2 pages, 0 figures