High-Performance Computing for Theoretical Study of Nanoscale and Molecular Interconnects

Interconnects in semiconductor integrated circuits have shrunk to nanoscale sizes. This size reduction requires accurate analysis of the quantum effects. Furthermore, improved low-resistance interconnects need to be discovered that can integrate with biological and nanoelectronic systems. Accurate system-scale simulation of these quantum effects is possible with high-performance computing (HPC), while high cost and poor feasibility of experiments also suggest the application of simulation and HPC. This chapter introduces computational nanoelectronics, presenting real-world applications for the simulation and analysis of nanoscale and molecular interconnects, which may provide the connection between molecules and silicon-based devices. We survey computational nanoelectronics of interconnects and analyze four real-world case studies: 1) using graphical processing units (GPUs) for nanoelectronic simulations; 2) HPC simulations of current flow in nanotubes; 3) resistance analysis of molecular interconnects; and 4) electron transport improvement in graphene interconnects. In conclusion, HPC simulations are promising vehicles to advance interconnects and study their interactions with molecular/biological structures in support of traditional experimentation.