Computational Materials Science

Hello Readers,

I urge you all to watch this enlightening presentation by Kristin Persson, a renowned researcher in the field of materials science, who is also my Ph.D. advisor :) With her expertise and passion, Prof. Persson delves into the exciting world of computational materials discovery. She highlights the power of data-driven approaches and machine learning in revolutionizing the materials discovery process. Through her insightful and thought-provoking discussion, viewers gain a deeper understanding of how computational methods are transforming the landscape of materials science and shaping the future of innovation.

Now, to get hands-on experience with the theory you learn, I have an exciting recommendation for you. I urge you to embark on a transformative learning journey by enrolling in the EdX course, From Atoms to Materials: Predictive Theory and Simulations.

This course is an absolute gem, providing a comprehensive exploration of the fascinating world of computational modeling, and uncovering the principles and techniques that drive materials research. Through interactive exercises and simulations, you'll gain hands-on experience, honing your skills in predicting and understanding material properties at the atomic level.

www.edx.org

Learn how materials look and work at atomic scales.

What you will learn:

• Principles of classical and quantum mechanics and their application to describe materials at atomic scales

• Statistical mechanics to connect the atomistic and macroscopic worlds

• How to use density functional theory and molecular dynamics to predict materials' properties and processes

  
  

If you're looking to explore computational materials science and gain hands-on experience, here are some more recommended online resources to get started:

1. Materials Project (https://materialsproject.org/): The Materials Project is a valuable platform that offers an extensive database of materials properties, as well as computational tools and simulations. It allows users to explore materials, simulate their behavior, and gain practical experience with computational techniques.

   
   

2. QuantumATK (https://www.synopsys.com/silicon/quantumatk.html): QuantumATK is a comprehensive software package for atomic-scale modeling in materials science. While it's a commercial software, it offers a free trial version that allows users to access a range of computational tools and perform simulations on various materials systems.

3. NanoHUB (https://nanohub.org/): NanoHUB is an online platform that hosts a vast collection of simulation tools, tutorials, and educational materials related to nanotechnology and materials science. It provides an interactive environment where you can run simulations, learn from experts, and gain hands-on experience with computational techniques.

4. OpenKIM (https://openkim.org/): OpenKIM (Knowledgebase of Interatomic Models) is an open-access repository that provides access to a wide range of interatomic models for materials simulations. It offers resources for molecular dynamics, Monte Carlo simulations, and other computational methods. Users can utilize these models to gain practical experience in computational materials science.

5. Online courses and tutorials: Platforms like Coursera (www.coursera.org) and edX (www.edx.org) offer online courses on computational materials science like the one I recommended above. These courses cover various topics, including first-principles calculations, molecular dynamics simulations, and electronic structure methods. Enrolling in these courses will provide structured learning opportunities and hands-on assignments.

By utilizing these online resources, you can dive into the world of computational materials science, access tools, and simulations, and gain practical experience to enhance your understanding and skills in this exciting field.