Using quantum dynamics simulations to model electron transfer reactions

Abstract

Quantum dynamics simulations are a powerful tool for investigating the charge and exciton transfer processes in chemical solutions, functional materials, and biological molecules. These simulations are based on the time-dependent Schrödinger equation, which provides a mathematical description of the behavior of electrons and nuclei in these systems. In this project, the specific Hamiltonian for the electron transfer reaction in molecules is constructed. This Hamiltonian is then used to solve the Schrödinger equation using both analytical and numerical methods. The numerical calculation is carried out using Python code, which employs a forward Euler method approximation algorithm to solve differential equations. The results of the simulations are then compared to the analytical results, and the convergence of the numerical results is tested in order to gain insights into the underlying mechanisms of the electron transfer reaction. The results of this project demonstrate the integration of theory, numerical methods, and computer algorithms to solve complex chemistry problems. This approach can be used to study a wide range of phenomena in chemistry and materials science, and it has the potential to lead to the development of new materials and technologies.