Computational Methods for Materials Science

Course title

7M990200

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

The students will be able to understand the principles of computational approaches used in materials science
The students will be able to use state-of-the-art softwares used in materials science
The students will be able to describe the capabilities and limitations of computational methods in computational chemistry, computational material science and condensed matter theory
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
1．		Read the handouts	90minutes
2．	Introduction to quantum mechanical modelling: Hartree-Fock	Review of the lecture	120minutes
2．	Introduction to quantum mechanical modelling: Hartree-Fock	Read the handouts	90minutes
3．	Introduction to Density function theory	Review of the lecture	120minutes
3．	Introduction to Density function theory	Read the handouts	90minutes
4．	Plane waves and LAO based DFT calculations	Review of the lecture	120minutes
4．	Plane waves and LAO based DFT calculations	Read the handouts	90minutes
5．	Hands on DFT calculations I	Review of the lecture	120minutes
5．	Hands on DFT calculations I	Read the handouts	90minutes
6．	Hands on DFT calculations II	Review of the lecture	120minutes
6．	Hands on DFT calculations II	Read the handouts	90minutes
7．	Equilibrium properties and surfaces from DFT calculations I	Review of the lecture	120minutes
7．	Equilibrium properties and surfaces from DFT calculations I	Read the handouts	90minutes
8．	Equilibrium properties and surfaces from DFT calculations II	Review of the lecture	120minutes
8．		Read the handouts	90minutes
9．	Atomistic modelling of defects in materials I	Review of the lecture	120minutes
9．	Atomistic modelling of defects in materials I	Read the handouts	90minutes
10．	Atomistic modelling of defects in materials II	Review of the lecture	120minutes
10．	Atomistic modelling of defects in materials II	Read the handouts	90minutes
11．	Molecular dynamics and Monte Carlo Methods	Review of the lecture	120minutes
11．	Molecular dynamics and Monte Carlo Methods	Read the handouts	90minutes
12．	Hands on first principle molecular dynamics I	Review of the lecture	120minutes
12．	Hands on first principle molecular dynamics I	Read the handouts	90minutes
13．	Hands on first principle molecular dynamics II	Review of the lecture	120minutes
13．	Hands on first principle molecular dynamics II	Read the handouts	90minutes
14．	Final exam	Review of the lecture	120minutes
14．	Final exam	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