Knorr, W. and Godby, R.W. (1992) Investigating exact density-functional theory of a model semiconductor. Physics Review Letters, 68 (5). pp. 639-641. ISSN 0031-9007Full text not available from this repository.
Using the diffusion quantum Monte Carlo method, we calculte the ground-state density and energy, and the quasiparticle band gap, of a model semiconductor. The exchange-correlation potential of density-functional theory (DFT), Vxc(r), is obtained using optimization techniques. From this we calculate the DFT functionals Esc and Ts and the DFT band gap for various external potentials and compare the results with the local-density approximation (LDA). Whereas energies are found to be very accurate in the LDA, and the density reasonably good, we find large differences in the shape of Vxc(r).
|Copyright, Publisher and Additional Information:||© 1992 American Physical Society.|
|Institution:||The University of York|
|Academic Units:||The University of York > Physics (York)|
|Depositing User:||Physics Import|
|Date Deposited:||25 Sep 2008 09:56|
|Last Modified:||25 Sep 2008 09:57|
|Publisher:||American Physical Society|