Course title
7M9902001
Computational Methods for Materials Science

fronzi marco
Course content
The course introduces students to the fundamental concept in solid state physics together with the application of common computational methods used in materials science to calculate them. A particular emphasis is given to atomistic methods, including density functional theory and molecular dynamics. The course shows how these modelling methods can be used to understand fundamental material structure, material defects and the relationships between material structure and material behaviour; and develop an understanding of the assumptions and approximations that are involved in the modelling frameworks at the various time and length scales. Students will be introduced to the basis for the simulation techniques, learn how to use computational modelling, and how to present and interpret the results of simulations.
Purpose of class
Students will learn how to compute fundamental properties of the condensed matter.
They will learn how to use DFT state-of-the-art package programs to perform density static functional theory calculations and first-principles molecular dynamics, and how to analyse the results of the calculations.
Goals and objectives
  1. The students will be able to understand the principles of computational approaches used in materials science
  2. The students will be able to use state-of-the-art softwares used in materials science
  3. The students will be able to describe the capabilities and limitations of computational methods in computational chemistry, computational material science and condensed matter theory
  4. The students will be able to formulate and solve computationally a selection of problems in computational materials science
Language
English
Class schedule

Class schedule HW assignments (Including preparation and review of the class.) Amount of Time Required
1. Introduction on quantum chemistry calculation
and overview

Born-Oppenheimer approximation
Review of the lecture 120minutes
Read the handouts 90minutes
2. Introduction to quantum mechanical modelling: Hartree-Fock Review of the lecture 120minutes
Read the handouts 90minutes
3. Introduction to Density function theory Review of the lecture 120minutes
Read the handouts 90minutes
4. Plane waves and LAO based DFT calculations Review of the lecture 120minutes
Read the handouts 90minutes
5. Hands on DFT calculations I Review of the lecture 120minutes
Read the handouts 90minutes
6. Hands on DFT calculations II Review of the lecture 120minutes
Read the handouts 90minutes
7. Equilibrium properties and surfaces from DFT calculations I Review of the lecture 120minutes
Read the handouts 90minutes
8. Equilibrium properties and surfaces from DFT calculations II Review of the lecture 120minutes
Read the handouts 90minutes
9. Atomistic modelling of defects in materials I Review of the lecture 120minutes
Read the handouts 90minutes
10. Atomistic modelling of defects in materials II Review of the lecture 120minutes
Read the handouts 90minutes
11. Molecular dynamics and Monte Carlo Methods Review of the lecture 120minutes
Read the handouts 90minutes
12. Hands on first principle molecular dynamics I Review of the lecture 120minutes
Read the handouts 90minutes
13. Hands on first principle molecular dynamics II Review of the lecture 120minutes
Read the handouts 90minutes
14. Final exam Review of the lecture 120minutes
Read the handouts 90minutes
Total. - - 2940minutes
Relationship between 'Goals and Objectives' and 'Course Outcomes'

Class Exercises Final Exam Total.
1. 5% 5% 10%
2. 10% 15% 25%
3. 10% 20% 30%
4. 15% 20% 35%
Total. 40% 60% -
Evaluation method and criteria
The students will be evaluated based on their final exam, which will contribute 60% of the grade, activity during the class (calculation
and discussion) 40% of the grade.
Students need at least 60% of the full score to pass this course.
Textbooks and reference materials
Most of the material will be given during the lessons
Prerequisites
Pre requirements: familiarity with Linux, knowledge of python, basic knowledge of condensed matter theory
Requirements: Personal Computer, Anaconda Spyder Environment, Linux
Office hours and How to contact professors for questions
  • Office hour Mondays and Tuesdays 9am to 5pm
  • email: m-fronzi@shibaura.it-ac.jp
Regionally-oriented
Development of social and professional independence
    Active-learning course
    Course by professor with work experience
    Work experience Work experience and relevance to the course content if applicable
    N/A N/A
    Education related SDGs:the Sustainable Development Goals
      Last modified : Sun Mar 21 17:40:14 JST 2021