Hi I'm interested in analyzing transport in nanodevices. I don't clearly understand how to properly set the number of k-points sampling in transmission spectrum computations. Is it possible, given a certain nanostructure (e.g. molecule, nanocrystal...) to understand which number of them (in x,y,z directions) leads to a reasonable accuracy?
https://books.google.com/books?id=zle2DAAAQBAJ&lpg=PA279&ots=yldP_uK0xn&dq=set%20k-points%20in%20atomistic%20transport%20calculations&pg=PA279#v=onepage&q=set%20k-points%20in%20atomistic%20transport%20calculations&f=false
Article Scalable atomistic simulations of quantum electron transport...
https://arxiv.org/pdf/1707.02141.pdf
https://books.google.com/books?id=zle2DAAAQBAJ&lpg=PA279&ots=yldP_uK0xn&dq=set%20k-points%20in%20atomistic%20transport%20calculations&pg=PA279#v=onepage&q=set%20k-points%20in%20atomistic%20transport%20calculations&f=false
Article Scalable atomistic simulations of quantum electron transport...
https://arxiv.org/pdf/1707.02141.pdf
https://www.researchgate.net/post/Is_there_an_optimum_number_of_k_points_in_the_irreducible_Brilloiun_zone_that_is_necessary_for_good_calculations_of_bulk_total_energy
https://www.researchgate.net/post/What_is_the_significance_of_using_odd_or_even_K_points_in_VASP-DFT_calculation
you need to make convergence test. In this test will run SCF with smaller k-point then increase it until the energy converged. The k-points that that gave you converged energy is the most appropriate k-points.
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