Skip to main content
Back to top
Ctrl
+
K
Medford Group Graduate Training
VIP
VIP Materials
Course Description
Big Data & Quantum Mechanics
Training Materials
1. Introduction to Basic Python Tools
1.2. Introduction to Python programming
1.3. Numpy - multidimensional data arrays
1.4. SciPy - Library of scientific algorithms for Python
1.5. matplotlib - Plotting in Python
1.6. Exercises
2. Introduction to Manipulating Atoms in Python
2.2. Intro to Building Structures with ASE
2.3. Intro to ASE Calculators
2.4. Exercises
2.5. Exercises
3. Introduction to Linux and High-Performance Computing
3.3. Exercises
4. Introduction to Density Functional Theory
5. Applications of Density Functional Theory
5.2. Adsorption energy calculation using DFT
5.3. Adsorption energy from DFT
5.4. Exercises
6. Intro to Regression and High Dimensional Data
6.2. Non-Parametric Models
6.3. Complexity Optimization
6.4. High Dimensional Data
6.5. Dimensionality Reduction
6.6. Exercises
7. Intro to Classification and Generative Models
7.2. Classification Overview
7.3. Generalized Linear Models
7.4. Alternate classification methods
7.5. Clustering
7.6. Generative Models
7.7. Exercises
Appendix
Appendix
Basics of Searching and Reading Scientific Literature
Create DFT Environments
Gas formation energy calculation using DFT
Referencing Binding Energies
Index