[Day 0-30] DFT calculation on HPC

DFT HPC YASM

2025-09-19

This is going to be a documentation of month long process of running my projects' DFT calculation on the high performance computer (HPC).I got access to not just one shell account but 3! They are quite generous haha.

DFT - Density functional theory, what's this? I'm not quite at the stage to answer. It's a shame having a background on condensed matter theory, I should be able to write a "explain to me" post. If I have to recite from my memory it's a way to doing backtracked calculation to optimize for wavefun ctions (of a multi-electron system) and finally an energy output.

I believe there are three things that needs to be done concurrently,

  1. Literature review related to DFT application on my current study and setting my expections. I'm not going to break the world of science with this, am I?

  2. Theory and Black box DFT packages, will I be satisfied running a calculation if all I have to do is chuck into it?

  3. The craze about parallelism in computing, is it better than turning T490 into furnance ?

All these 3 tasks are seems to me equally interesting, but this time around I will maintain a gantt chart to track the progress for the next 30 days. Rather than a fixed gantt chart prior, I'm planning on a dynamic one.

From all my procastination years, I figured a good project heavily relies on the starting push of available resources. It's the top most deciding factor in planning a project, so I'm listing the resources I'm about to go through.

DFT


# Brush of QM & Molecular Dynamics
https://m.youtube.com/@TMPChem/playlists

# Quick workshop,
https://www.youtube.com/playlist?list=PLRFXCmwZ09h9U_eamML_yqFZ712A9QQRb

# Theory + hands on,
https://www.youtube.com/playlist?list=PLbgFiRV2JFy-VQ3D6cJjn5jkXmAsjQPiT

# Practical DFT playlist,
https://www.youtube.com/watch?v=oyvGeQ8ehBM&list=PLEawDeF-ZtxAfrW3qVy0Yj3wcDyJmZa_a&index=1&pp=iAQB

# ICTP school, Quantum Espresso
https://www.youtube.com/watch?v=_AfmMHnwDew&list=PLYc-eBoIpXTKzdsiw02gmAt8cnOe011Ue&index=1

HPC

https://www.archer2.ac.uk/training/
https://docs.archer2.ac.uk/research-software/qe/

Books

A Chemist's Guide to Density Functional Theory, 10.1002/3527600043
Density Functional Theory: A Practical Introduction, 10.1002/9780470447710

Hope this will set the pace for upcoming days!