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arXiv · 0810.5202

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

Moshiour Rahaman·Shreemoyee Ganguly·Prasanjit Samal·Manoj Kumar Harbola·Tanusri Saha-Dasgupta·Abhijit Mookerjee
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Abstract

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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Moshiour Rahaman, Shreemoyee Ganguly, Prasanjit Samal, Manoj Kumar Harbola, Tanusri Saha-Dasgupta, Abhijit Mookerjee. 2008-10-29. A local-density approximation for the exchange energy functional for excited states : the band gap problem. https://doi.org/10.1016/j.physb.2008.11.074

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