Brief Introduction to ab initio Molecular Dynamics (AIMD)

[@chemiprince]

Excellent introduction to AIMD! Thank you Professor!

[@magn8195]

Excellent introduction to molecular dynamics!

[@kaladharyadhav7697]

Good videos from u sir. This is Indian and you.

[@SS-oz4gm]

Thanks for the helpful video.I have a question. So in AIMD, the PES(or force field) is calculated by DFT, and the rest is same as general MD? Or are every step of simumation calculated by DFT in AIMD?

[@omidshay]

In AIMD (BOMD) simulations, in each time step, the PE is calculated by (approximately) solving the electronic Schrödinger equation using DFT or other electronic structure methods. From the energy, one can calculate the forces and move the particles accordingly. From a long enough simulation (i.e. adequate sampling of the configuration space) the PES of the system can be constructed.

[@cassielarimer8478]

Thanks for the helpful video.

[@lienlethi6208]

Thank you for your great video. I would like to ask you a question. I hope to receive your answer. I dont really understand the PES. could you please guide me somehow or give me the link of the video that you explained about it or any other useful source? Thanks so much again!

[@gregoryberan]

The potential energy surface is the energy as a function of nuclear positions---i.e. how the energy changes for different geometries. It arises from the separation of nuclei and electron motions in the Born-Oppenheimer approximation

[@lienlethi6208]

@@gregoryberan I agree, I knew the PES from BO approximation, however, I saw in the video, you introduce the PES even before the Born Oppenheimer approximation. this makes me thought that you were mentioning something else. Thank you.

[@hassanghasemi9645]

Thank you, very excellent.

[@Ed-of8rf]

It's not an introduction at all. Only the ppl who have experience in AIMD can understand what you're talking about here. Respectfully, when you say introduction, you want to go through the fundamentals, say what it is, how it works, and what results we can get from it.