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

doi:10.1016/j.physb.2008.11.074

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

Materials Science 2009-11-13 v1

Authors: 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

Keywords

density functional theory time-dependent density functional theory density functional theory and electronic structure

Cite

@article{arxiv.0810.5202,
  title  = {A local-density approximation for the exchange energy functional for excited states : the band gap problem},
  author = {Moshiour Rahaman and Shreemoyee Ganguly and Prasanjit Samal and Manoj Kumar Harbola and Tanusri Saha-Dasgupta and Abhijit Mookerjee},
  journal= {arXiv preprint arXiv:0810.5202},
  year   = {2009}
}

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15 pages, 3 figures

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

Abstract

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