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Showing 1 to 2 of 2 for “"tightbinding"”.
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Atomistic simulations of semiconductor and metallic nanoparticles
… such as, classical force field MD (DL POLY [1]), tightbinding DFT (DFTB+ [2]), conventional DFT (CASTEP [3]) and linear-scaling DFT (ONETEP [4]). A brief introduction regarding some basic principles of quantum mechanics (QM) and of solid state physics is presented in the first chapter; followed by …
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Development of large scale tight-binding methods, and application to electron transfer in symmetric dielectric barrier discharges (DBDS)
Extending the size of electronic structure simulations is an ongoing effort at various levels of electronic structure theory. In tight-binding and density functional theory, the most expensive part of the computation is obtaining the density matrix, which traditionally scales cubically with the …