On Jun 28 2009, Reza Kalantari wrote:
Hi, Dose TranSiesta have any limitation? For example number of atoms or type of possible atom? I am working on a nanobiosensor and its mechanism which is based on electrical conductance transaction mechanism such as a field effect transistor. Is it possible let me know that I can use TranSiesta for simulation of quantum transport in this system?
Transiesta does non-equilibrium ballistic electron transport calculations (using Green's functions) as described in the relevant papers. The underlying Hamiltonian and basis sets are the same as for siesta. Scaling and computer needs are slightly different than for siesta: The hamiltonian matrix-element calculation is essentially unchanged, but obtaining the transport relies on matrix inversions rather than the usual solvers in siesta. The key to your question however is whether electron transport in your nano-bio systems will be ballistic or not, which is quite a fundamental question rather than technical, and entirely up to the scientists in your project to face.
Yours Emilio -- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 emi...@esc.cam.ac.uk, http://www.esc.cam.ac.uk/~emilio
