Yes I have. Thanks. Since I am still an undergrad, I don't have experience on reading journal but I will give it a try.berkeman said:Others can give you better advice on the best sources, but when I did a Google search on computational materials science the top hit was to a journal:
https://www.sciencedirect.com/journal/computational-materials-science
Do you have access to that journal through your university or internship?
Why don't you contact the professor (or professors) who will be teaching it or who have taught it for references? If no professor is listed, ask the department secretary <ETA: for names of professors>.planck999 said:
Some of the best textbooks for learning computational materials science include "Introduction to Computational Materials Science: Fundamentals to Applications" by Richard LeSar, "Computational Materials Science: An Introduction" by June Gunn Lee, and "Materials Modelling Using Density Functional Theory: Properties and Predictions" by Feliciano Giustino. These books cover a range of topics from basic principles to advanced applications.
Commonly used software tools in computational materials science include VASP (Vienna Ab initio Simulation Package), Quantum ESPRESSO, LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), and GROMACS. These tools are used for various types of simulations such as density functional theory (DFT), molecular dynamics (MD), and Monte Carlo simulations.
There are several online courses and MOOCs available for learning computational materials science. Some notable ones include "Computational Materials Science" on Coursera by the University of Illinois, "Introduction to Computational Materials Science" on edX by MIT, and various courses on platforms like Udacity and FutureLearn. These courses often provide a mix of theoretical background and practical hands-on experience with software tools.
Programming knowledge is very important in computational materials science. Proficiency in languages such as Python, C++, and Fortran can be crucial for developing custom simulations, analyzing data, and automating workflows. Many software tools also require scripting for advanced usage, making programming skills highly valuable in this field.
Key research papers and review articles in computational materials science include "Density-functional thermochemistry. III. The role of exact exchange" by Becke (1993), "Car-Parrinello molecular dynamics" by Car and Parrinello (1985), and "Materials by design: Merging computational and experimental efforts" by Curtarolo et al. (2013). These papers provide foundational knowledge and insights into the development and application of computational methods in materials science.