The aim of this course is providing in-depth understanding and hand-on experience on diverse quantum mechanical electronic structure calculation methods.

Since this course will accompany extensive practices and homeworks of diverse electronic structure calculation codes, considerable experience on linux command system is required to attend this course.

Homework: 60%, Presentation: 30%, Attendance: 10%

Electronic structure: Basic theory and practical methods (Richard M. Martin)
Essentials of Computational Chemistry Theories and Models (Christopher J Cramer)

This course covers the theory and application of electronic structure calculation method to understand and predict the physical and chemical properties of materials. Diverse quantum-mechanical first-principles calculation methods will be covered in this course. The basic theoretical background behind these computational methods will be discussed, but the course will also provide opportunities to obtain extensive hands-on experience on several powerful modern materials modeling codes for calculating diverse properties of materials.

Week 1: Introduction to Computational Materials Science
Week 2-3: Why quantum mechanics?
Week 4-5: How do we describe the physical behavior of particles as waves?
Week 6-7: From Many-Body to Single-Particle: Quantum Modeling of Molecules
Week 8: Midterm
Week 9-10: From Atoms to Solids
Week 11-12: Quantum Modeling of Solids: Basic Properties
Week 13-14: Quantum Molecular Dynamics: Advanced Properties of Materials
Week 15: Kinetics and Transition State Theory
Week 16: Final exam

Lecture: 50%, Practice: 30%, Presentation: 20%

In order to obtain extensive hand-on experience on electronic structure methods, there will be a homework each week.