ISSN:
0020-7608
Keywords:
graphite
;
finite supercell
;
k-space interpolation
;
density matrix
;
Brillouin zone mapping
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A previously presented extrapolation method of the density matrix of a standard finite supercell calculation to an infinite supercell is extended to two-dimensional systems. The density matrix of the finite supercell is transformed into q space where it is interpolated and extrapolated in such a way that all its fundamental properties are guaranteed by construction. The resulting modified density matrix contains information from a continuum of q points in the first Brillouin zone which allows for a more realistic calculation of properties like the total energy Etot per atom and the band structure ε1(q). It is shown that this more realistic calculation takes better care of the crystal symmetries and is essential in reproducing both important degeneracies in the band structure and rotationally symmetric results. In the special case of π electrons only, an exact analytical solution for the density matrix of the infinite supercell is presented. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 895-911, 1997
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
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