This is the repository for the final project for the class 'introduction to data science' at the Rutgers University Newark.
Question: Can the noninteracting Kinetic Energy electron density functional be approximated by data science techniques based on machine learning?
In the following a brief overview about the work, which needs to be done and the motivation is given:
By achieving this we would be able to significantly reduce the computational complexity for computing the noninteracting kinetic energy functional - a fundamental ingredient of computational materials science.
This will have an immense impact in the field of chemistry and material science because it would open the door to modeling materials of realistic dimensions and complexity which are currently not approachable by the state-of-the-art methods (such as Kohn Sham Density Functional Theory).
- Create the needed data to apply different mashine learning algorithms.
https://www.youtube.com/watch?v=HC0J_SPm9co (Introduction to Scikit Learn)