Realspace pseudopotential method for computing the electronic properties of periodic systems
Abstract
We present a realspace method for electronicstructure calculations of periodic systems. Our method is based on the selfconsistent solution of the KohnSham equations on a uniform threedimensional grid. A higherorder finitedifference method is combined with ab initio pseudopotentials. The kinetic energy operator, the nonlocal term of the ionic pseudopotential, and the Hartree and exchangecorrelation potentials are set up directly on the realspace grid. The local contribution to the ionic pseudopotential is initially obtained in reciprocal space and is then transferred to the realspace grid by Fourier transform. Our method enjoys the main advantages of realspace grid techniques over traditional planewave representations for densityfunctional calculations, i.e., improved scaling and easier implementation on parallel computers. We illustrate the method by application to liquid silicon.
 Publication:

Physical Review B
 Pub Date:
 February 2004
 DOI:
 10.1103/PhysRevB.69.075101
 Bibcode:
 2004PhRvB..69g5101A
 Keywords:

 61.20.Ja;
 71.22.+i;
 71.15.Pd;
 Computer simulation of liquid structure;
 Electronic structure of liquid metals and semiconductors and their alloys;
 Molecular dynamics calculations and other numerical simulations