A local-density approximation for the exchange energy functional for excited states : the band gap problem

Details A local-density approximation for the exchange energy functional for excited states : the band gap problem A local-density approximation for the exchange energy functional for excited states : the band gap problem

2008-10-29

arxiv.org/abs/0810.5202v1

Physics

Condensed Matter

Materials Science

15 pages, 3 figures

Scientific paper

10.1016/j.physb.2008.11.074

We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and it gives the result which is very closed to experimental results. The linear muffin-tin potential is used to solve the self consistent Kohn-Sham equation

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