This paper presents a model for the mathematical description of the diffusion process, as well as an attempt to use Green’s function approach to solve the one-dimensional diffusion equation within the necessary bounds. By studying the initial condition for, we will be able to obtain the appropriate solution to this diffusion equation. With a constant diffusion coefficient, this equation represents the rate of change of concentrations of substances in their own lattice or in separate substances. Finally, numerical answers will be obtained via a computational approach. Because we consider t = 0 throughout the equation, the result can also be applied to an isothermal diffusion.