A recursion method for self-consistent calculations in metals
Abstract
The authors show how the recursion method of Haydock et al. may be generalized to permit the point by point calculation of the local electronic density of states in a metal. Coupled with the density functional formalism, this technique provides a way of self-consistently calculating electronic structure in periodic and aperiodic materials, without the necessity of calculating the eigenfunctions. While similar to a method of Kohn based on moment techniques, our method differs in that moments per se are not required. The method is illustrated for the case of a half-filled, tight-binding band in a simple cubic crystal, in a subsequent paper.
- Publication:
-
Unknown
- Pub Date:
- March 1975
- Bibcode:
- 1975rmsc.rept.....R
- Keywords:
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- Metals;
- Recursive Functions;
- Band Structure Of Solids;
- Electron Density (Concentration);
- Solid-State Physics