Molecular quantum-dot cellular automata: From molecular structure to circuit dynamics

Abstract

We establish a method for exploring the dynamics of molecular quantum-dot cellular automata (QCA) devices by hierarchically combining the techniques of quantum chemistry with the nonequilibrium time-dependent coherence vector formalism. Single QCA molecules are characterized using ab initio quantum chemistry methods. We show how to construct a simple model Hamiltonian for each QCA cell based on parameters extracted from the ab initio calculation. The model Hamiltonian captures well the relevant switching behavior and can then be used to calculate the time-dependent coherence vector, including thermal and nonequilibrium behavior. This enables us to explore dynamic behavior and power dissipation for various QCA devices and circuits.