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I wonder if there are any books or resources to start learning Materials modelling using methods

  • density functional theory
  • quantum monte carlo
  • molecular dynamics
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    $\begingroup$ I have edited the question so that it better reflects the intent of being an accumulation of introductory resources that may help beginners to get started in the field. Can the question be reopened? $\endgroup$ – 2ndQuantized May 5 '20 at 17:42
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  1. I would recommend to start with Computational Materials Science: An Introduction by June Gunn Lee, The book starts from the basics and covers Molecular Dynamics and DFT featuring DFT exercises using VASP, Quantum Espresso and Medea-VASP. It is undergraduate level introduction to the subject

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  1. Materials Modelling Using Density Functional Theory: Properties and Predictions By Feliciano Giustino is good book to start learning DFT. It is a undergraduate/graduate level book. As a bonus you can also find video lectures on An Introduction to Density Functional Theory for Experimentalists by Prof. Feliciano Giustino during DFT Summer School 2018 at Cornell University

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