Large-scale quantum simulations of carbon nanotubes
A. Blom, K. Stokbro
QuantumWise A/S, DK
Keywords: carbon nanotubes, first-principles, modeling, software
Abstract:There are many examples of carbon nanotube (CNT) applications that can only be properly modeled with a fully quantum-mechanical approach: CNT/metal interfaces, nanotube/nanotube junctions, the interaction between nanotubes and gas molecules for sensing applications, and various other nanoelectronic devices including transistors, diodes, etc. Realistic experimental structures are however often very large from an atomistic perspective. In this presentation we will discuss different approaches for making these systems tractable in atomic-scale simulations, and how these methods are integrated into the Atomistix ToolKit (ATK) software platform from our company QuantumWise.