Practical Guides to First-Principle Calculations
These resources were invaluable to me as I developed into a ‘conventional’ and rigorous computational materials scientist before the AI era. However, I believe there is still essential knowledge we must acquire to remain rigorous and effective in this field.
Books
- Lee, Computational Materials Science (An Introduction)
- An excellent resource for beginners with a strong background in engineering and chemistry.
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Sholl etl al., Density Functional Theory: A Practical Introduction
- A practical guide recommended for anyone planning to perform DFT calculations; a must-read before diving into simulations.
- Giustino et al., Materials modelling using density functional theory: properties and predictions
- Best suited for intermediate students with a solid foundation in engineering and physics.
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Thijssen, Computational Physics
- Ideal for intermediate learners with a strong background in computational physics.
- Martin et al., Electronic Structure and
Interacting Electrons
- These books are suitable for adance users and can serve as a reference book