Dear all, I am checking whether turboTDDFT program is suitable for my project. My project is to calculate absorption spectrum of metallic quantum dot. I have two questions.
1) From other post, I read the fact that turboTDDFT cannot calculate a metallic system. Here, how do we define metallic system? just system that have no band gap? then for small metallic quantum dot can be a non-metallic system since it has small band gap (0.1~0.5eV). case that fractional occupation does not happen? then, we can control the occupation parameter not to make fractional occupation. 2) A metallic quantum dot has a size-dependency for band gap. Thus, if size become larger, then band gap become narrow. When turboTDDFT failed to predict an absorption spectrum? and do you know a numerical trend of artifact, which come from low band gap? By the way, does this limit come from algorithm or implementation of turboTDDFT? As far as I understood there is no limit of algorithm itself. I think there is some practical issues on there. Would you tell me where some troubles come up? Sincerely Sunghwan Choi ======================================== Sunghwan Choi Ph.D candidate Computational Quantum Molecular Science Lab Department of Chemistry, KAIST, Republic of Korea
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