Computational

Thang's Note

• Computational Mechanics & Multiscale methods   Notebook
• Modelling with DFT   Notebook
• Modelling with MD   Notebook
• Thang Note for ML   Notebook
• Learn code   Notebook

Methods

Multiscale

• Lecture Multiscale Methods in Computational Mechanics   Notebook

DFT

• Modeling materials using density functional theory   html, pdf

• Computational Chemistry from Laptop to HPC - eChem team   Notebook

MD

• Understanding Molecular Simulation - D. Frenkel   pdf

• Molecular Modelling: Priciples and Applications -   pdf

• Theory and Modeling of Polymer Nanocomposites -   pdf

• Introduction to Materials Informatics -   notebook
• computer-aided drug design (CADD) -   html

Enhanced Sampling

• Enhanced sampling methods for molecular dynamics simulations -   pdf
• Hands-on tutorials: Advanced sampling methods using GROMACS -   html

FEM

• Introduction FEM - Lecture note   pdf
• A first Course in Finite Elements - J. Fish   pdf
• An Indtroduction to The Finite Element Method - J.N. Reddy   pdf
• Computational Mechanics -   Notebook, Github