DFT-driven quantum simulation of molecules employing first-principles pseudopotentials

Abstract:

In the present work, we have discussed about molecular dynamics, simulations, DFT and SIESTA code. To solve many body Schrodinger equation, we discussed various approximation. Further we discussed about various types of pseudopotentials. Pseudopotentials are used to simplify the calculation of the electronic properties of atoms and molecules by replacing the strongly bound core electrons with an effective potential that acts on the valence electrons. With the help of ATOM program, we generated ab-initio pseudopotentials of hydrogen, oxygen and carbon using Troullier and Martin’s scheme and also explained the basic DFT simulation of water and CO₂ molecule with help of SIESTA code. SIESTA is employed to carry out electronic structure calculations as well as ab-initio molecular dynamics simulations for various molecular systems.