Computational Materials Science for Photonics
TeachersKONDO, NaokiStaffInfo
Grade, SemesterYear 1 2nd semest [Master's program, Division of Integrated Science and Engineering]
CategorySpecial Subjects
Elective, CreditsElective 2credit
 Syllabus Number

Course Description

Students will learn the followings in this course,
(1) Basics of the quantum theory of many electrons in matter
(2) Matter-light interaction
(3) Density functional theory (DFT)
(4) Usage of DFT computation softwares.
This course is in accordance with diploma policy #2.

Course Objectives

Material properties that benefit us in everyday lives mostly originate from the microscopic behavior of the internal electrons.
Their simulation on computers thus will lead us to the better understanding of how these properties emerge and also the possible prediction of yet undiscovered superior materials.
In this course we shall learn the theory of electronic states of matter and know how to use DFT computation softwares for your own needs. We will also learn to simulate the behavior of matter under optical excitation.

Grading Policy

You will be graded by your exercise performances (50%) and lab reports (50%).
Comments are appropriately provided for feedback.

Textbook and Reference

TextbookComputational Nanoscience (Japanese)Kaoru Ohno et al.Kindai Kagakusha
ReferencesComputational Materials Science: An IntroductionJune Gunn LeeCRC Press


Read the corresponding part of the lecture materials and the reference books carefully (~3 hours in total).




1Basic quantum mechanics
2Many electron systems, Hartree-Fock approximation
3Density functional theory (DFT)
4Representation of electron wavefunctions 1: atoms and molecules
5Representation of electron wavefunctions 2: solids
6Self-consistent calculation
7Calculation of forces, first principles molecular dynamics
8Exercise #1: Usage of the computing environment
9Exercise #2: Computation of electronic states via DFT software
10Second quantization
11Theory of quasi-particles
12Time-dependent density functional theory (TD-DFT)
13Exercise #3-1: Calculation of material optical properties via TD-DFT: linear response regime
14Exercise #3-2: Calculation of material optical properties via TD-DFT: nonlinear regime