Textbook
Recommended reading / Computational materials
Computational Materials Science
From principles to code
Connect theory, algorithms and practical calculations. Follow a path from mathematical and physical foundations to electronic structure, atomistic simulation and implementation.
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A foundation for practical simulation
For advanced undergraduates and graduate students in materials science, physics and chemistry, and educators and researchers developing computational practice.
What the book covers
Mathematical foundations
Matrices, symmetry and numerical methods.
Quantum and solid-state physics
Wavefunctions, electronic bands and lattice vibrations.
First-principles methods
Electronic structure, DFT and plane waves.
VASP applications
Defects, surfaces and materials properties.
Tight binding
From model Hamiltonians to practical calculations.
Molecular dynamics
Interaction potentials, integration and ensembles.
LAMMPS applications
Diffusion, heat transport and mechanical response.
Monte Carlo methods
Sampling, Metropolis and kinetic Monte Carlo.
Book details
- Original title
- 计算材料学：从算法原理到代码实现
- Publisher
- Huazhong University of Science and Technology Press (华中科技大学出版社)
- ISBN
- 978-7-5772-0044-6
- JD product number
- 14285722
Bibliographic details and topic coverage checked against the publisher’s record。First-edition information and companion code: authors’ companion resources。
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