激发态交换能泛函的局域密度近似：带隙问题
材料科学
2009-11-13 v1
摘要
我们提出用激发态密度泛函理论 (DFT) 来计算半导体和绝缘体的带隙。对于激发态交换关联泛函，我们使用一个简单的类局域密度近似 (LDA) 泛函，它给出的结果与实验结果非常接近。采用线性丸盒轨道势来求解自洽 Kohn-Sham 方程。
引用
@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}
}
备注
15 pages, 3 figures