CMS Study Notes

1. Density Functional Theory

This project implements a radial Kohn–Sham (KS) self-consistent field (SCF) solver for spherically symmetric (H-like) systems, focusing on the 1s orbital.

See notes in Markdown or PDF.

🪶 The whole implementation is based on the interactive course from Delta Science Institute.

The goal is to calculate the lowest eigenvalue and eigenfunction of an isolated C⁵⁺ ion in the local density approximation (LDA) with using Ceperley-Alder exchange-correlation functional in the Perdew-Zunger parametrization. Compare numerical DFT solution with analytical solution from Schrödinger equation for isolated C⁵⁺ ion.

Direct integration of the radial Kohn-Sham equation

2. Molecular Dynamics

Notes of Computational Materials Science: From Algorithm principle to Code Implementation

See details here.

1. Algorithms and Principles
2. Lennard-Jones Potential
3. Integration Algorithms for Molecular Dynamics
4. Optimization Algorithms for Molecular Dynamics