5. Conclusion

Theoretical analysis and quantum simulation are becoming crucial to understanding quantum transport phenomena (charge, spin, phonons) at nanometric and molecular scales. This analysis is increasingly supported by the development of sophisticated numerical simulation tools, such as ab initio methods (within the framework of density functional theory and its extensions), as well as by the advent of multiscale approaches, enabling a precise atomic-scale description of the structure and properties of the systems studied. Our article illustrates the most relevant advances of the last two years concerning the simulation of transport phenomena in the ultimate nanomaterials and nanodevices of electronics, or those that could play an important role in the next generations of devices. These different examples show how simulation can play a role in consolidating or guiding experiments and future technological...