José M Soler et al 2002 J. Phys.: Condens. Matter 14 2745 doi:10.1088/0953-8984/14/11/302
José M Soler1, Emilio Artacho2, Julian D Gale3, Alberto García4, Javier Junquera1,5, Pablo Ordejón6 and Daniel Sánchez-Portal7
Show affiliationsWe have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta 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 real-space grid, in order to calculate the Hartree and exchange-correlation 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 Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like 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.
03.65.Ta Foundations of quantum mechanics; measurement theory
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 11 (25 March 2002)
Received 12 November 2001, in final form 16 January 2002
Published 8 March 2002
José M Soler et al 2002 J. Phys.: Condens. Matter 14 2745
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