Dear all, In the case of Siesta, is it possible to simulate a system with atoms described by the interactions of Silicon, although the mass is set to that of Germanium?
Would the %block AtomicMass allow for this scenario, and what aspects of the calculation should I be concerned about? Note: I have conducted several studies (on phonon transport) using classical molecular dynamics, some of which contain fictitious materials (Si atoms with Ge mass to isolate the effect caused by a mass mismatch). This is a common approach in molecular dynamics where the simulation of the structure in consideration needs to be simplified due to many reasons including stability concerns (caused by a lattice constant mismatch), requirement to maintain epitaxial layering or even to reduce computational resources in certain situations. However I would like to study the electronic properties of the structures which I studied earlier, and would like to know the pitfalls when considering the same through DFT. Thank you -- Best regards Pasan Henadeera
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
