Density functional simulation of water molecule with Ab-initio pseudo potential

Abstract

In the present work, we have firstly discussed about the role of computer simulations in physics, molecular dynamics, DFT and SIESTA code. After that we discussed various approximations to solve the many body Schrodinger equation. To study the behaviour of interacting electron, density functional theory is studied along with different formulations. Further we discussed about the pseudopotentials and its types and generated ab-inito pseudopotential of hydrogen and oxygen with the help of ATOM program using Troullier and Martin’s scheme and also explained the basic DFT simulation of water molecule with help of SIESTA code.