Why is density functional theory unreliable for calculation of band gap?
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2$\begingroup$ Maybe the question is supposed to start with "Why"? In any case please add some context $\endgroup$– Yuriy SCommented Feb 4, 2020 at 10:52
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$\begingroup$ Is it? Historically, DFT has had problems, particularly with narrow gap materials. Not surprisingly, people have worked hard to improve the functionals and understand where some of the algorithm/numerical problems are and how to avoid them. But, this is kind of like asking why RK methods are better then direct forward integration to solve many differential equations. $\endgroup$– Jon CusterCommented Feb 4, 2020 at 13:36
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$\begingroup$ This has been answered here. $\endgroup$– rashidCommented Feb 18, 2020 at 5:04
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