Vibrational Energy Transfer Through Molecular Chains: An Approach Toward Scalable Information Processing

This chapter aims at implementing a laser‐driven vibrational state transfer from one qubit site to another across the molecular chain states. A model system is set up based on the linear octatetrayne molecule, which is described by ab initio methods. Two qubit systems are coupled to the chain, and laser fields are calculated with optimal control theory (OCT), driving an efficient state transfer. In addition, vibrational relaxation to mimic possible IVR and dephasing processes is incorporated in the chapter. The chapter summarizes the basic quantum dynamical tools to solve the time‐dependent Schrödinger equation in the eigenstate basis. The description of dissipative effects in the density matrix formalism and the fundamentals of OCT are reviewed. The concept of a universal quantum computer was presented by Deutsch, suggesting that a theoretical quantum computing machine should combine principles from quantum mechanics together with the concept of a Turing machine.