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arxiv: 0810.5202 · v1 · submitted 2008-10-29 · ❄️ cond-mat.mtrl-sci

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

classification ❄️ cond-mat.mtrl-sci
keywords functionalexcitedstatesapproximationbanddensitycalculateclosed
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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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