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

• Quantum Mechanics- G.Auletta Notebook
• Quantum Mechanics for Scientists and Engineers - David A. B. Miller pdf
• Modern Quantum Mechanics - J. J. Sakurai pdf

MD

• Understanding Molecular Simulation - D. Frenkel pdf

• Molecular Modelling: Priciples and Applications - pdf

• Theory and Modeling of Polymer Nanocomposites - pdf

• 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 Introduction to The Finite Element Method - J.N. Reddy - pdf
• Computational Mechanics - Notebook, Github