GOLLUM: an efficient tool for ab-initio molecular electronics with non-trivial examples
1Faculta de Ciencias, Univerdad de Oviedo, 33007 Oviedo, Spain
2Research Centre on Nanomaterials and Nanotechnology - CINN
I will present in the first part of this talk the transport code GOLLUM, describing some of its non-trivial functionalities with specific examples. The second part of the talk will be used to describe simulations of the self-assembly of iso-cyano functionalized molecules in the presence of gold electrodes.