[ Day 1 ] DFT calculation on HPC

DFT HPC YASM

2025-09-23

Took me 4 days to get back into pace! That aside, I figured what I want to calculate for the project.

1. Avg. bond deviation.

2. Predicting Potential against Li/Li+.

3. Density of states for Delithiated and Lithiated version.

4. Bader's analysis to analyse electron density within the molecule.

Going through these sources, I can get what they are trying to predicit which is what I'm doing experimentally - peeking into the chemistry with my dummy lens.

One disappointing thing I found common in all of them was little details on the computational part. Maybe that's the barrier I have to overcome to grasp for these tiny details!