Finite-difference-pseudopotential method: Electronic structure calculations without a basis
Abstract
We present a method for performing electronic structure calculations without the explicit use of a basis. We combine a finite-difference approach with ab initio pseudopotentials. In contrast to methods which use a plane wave basis, our calculations are performed completely in ``real space.'' No artifacts such as supercell geometries need be introduced for localized systems. Although this approach is easier to implement than one with a plane wave basis, no loss of accuracy occurs. The electronic structure of several diatomic molecules, Si2, C2, O2, and CO, are calculated to illustrate the utility of this method.
- Publication:
-
Physical Review Letters
- Pub Date:
- February 1994
- DOI:
- 10.1103/PhysRevLett.72.1240
- Bibcode:
- 1994PhRvL..72.1240C
- Keywords:
-
- 71.20.Ad;
- 31.15.+q;
- 36.40.+d;
- 61.46.+w