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To model, understand, predict the properties of real materials, nowadays the theory and application of atomistic computer are used. From this [course_title] you will be able to understand energy models, density functional theory, the total energy pseudopotential method, Monte Carlo sampling and so on. With the help of case studies from industrial applications of advanced materials to nanotechnology, this [course_title] will make you be a pro in this field.


This course does not involve any written exams. Students need to answer 5 assignment questions to complete the course, the answers will be in the form of written work in pdf or word. Students can write the answers in their own time. Each answer need to be 200 words (1 Page). Once the answers are submitted, the tutor will check and assess the work.


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Course Credit: MIT

Course Curriculum

Computer Modeling of Atomic Materials
Introduction and Case Studies 01:30:00
Potentials, Supercells, Relaxation, Methodology 02:00:00
Potentials 2 02:00:00
First Principles Energy Methods 02:00:00
First Principles Energy Methods 03:00:00
Technical Aspects of Density Functional Theory 02:00:00
Case Studies of DFT 03:00:00
Advanced DFT – Success and Failure 02:00:00
Finite Temperature 01:30:00
Molecular Dynamics I 03:00:00
Molecular Dynamics II 02:00:00
Monte Carlo Simulations 02:00:00
Monte Carlo Simulation II 02:00:00
Free Energies and Physical Coarse-Graining 02:00:00
Model Hamiltonions 02:00:00
Ab-Initio Thermodynamics and Structure Prediction 02:00:00
Accelerated Molecular Dynamics 02:00:00
Case Studies – High Pressure 01:03:00
Submit Your Assignment 00:00:00
Certification 00:00:00

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