2021 Quantum Mechanics of Materials a

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Academic unit or major
Undergraduate major in Materials Science and Engineering
Mori Takehiko  Azuma Masaki  Gohda Yoshihiro  Nakatsuji Kan  Ishikawa Ken 
Class Format
Media-enhanced courses
Day/Period(Room No.)
Mon1-2(W242)  Thr1-2(W242)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
Access Index

Course description and aims

I. Why quantum mechanics is necessary? Basic concepts of quantum mechanics. Apply quantum mechanics to individual examples.
II. Apply quantum mechanics to hydrogen atom in order to understand atomic orbitals and periodical table of elements.
III. Apply quantum mechanics to chemical bond in order to learn covalent bond, and know π-orbital and hybrid orbitals. Learn how to calculate molecular orbitals of π conjugated systems based on the Huckel method.

Student learning outcomes

Basic quantum mechanics in order to understand periodic table of elements and chemical bond
(1) Why quantum mechanics is necessary?
(2) Schrodinger equation and wave function
(3) Atomic orbitals and periodic table
(4) Covalent bond
(5) Polar bond, σ-bond, π-bond, and hybridization
(6) Calculation of molecular orbitals of π conjugated system based on the Huckel method


Schrodinger equation, Wave function, Molecular orbital, Hybrid orbital, Huckel method

Competencies that will be developed

Specialist skills Intercultural skills Communication skills Critical thinking skills Practical and/or problem-solving skills

Class flow

You will encounter many unfamiliar concepts in quantum mechanics, but you are encouraged to be accustomed to these concepts in the lectures. These concepts are necessary to understand periodic table and chemical bond, which are so important in chemistry and materials science.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Dynamics of microscopic systems
Class 2 The principles of quantum theory
Class 3 Superpositions and the uncertainty principle
Class 4 Confined motion in one and two dimensions
Class 5 Tunneling and the harmonic oscillator
Class 6 Rotation in two and three dimensions
Class 7 Hydrogen atom and periodic table
Class 8 Midterm exam
Class 9 Hydrogen molecule Understand the basic molecular orbital theory
Class 10 Bonding and antibonding orbitals Understand the bonding and antibonding orbitals
Class 11 Covalent bond Understand the covalent bond
Class 12 Polar bond Explain the polar bond
Class 13 Diatomic molecules and σ and π orbitals Understand the molecular orbitals of diatomic molecules
Class 14 Hybridization and polyatomic molecules Distinguish hybrid orbitals of carbon atoms in molecules
Class 15 Conjugated π systems Calculate molecular orbitals of π-conjugated molecules using the Huckel method

Out-of-Class Study Time (Preparation and Review)

To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.


Atkins "Physical Chemistry" Ed. 10, Chapters 7-10.

Reference books, course materials, etc.


Assessment criteria and methods

Quiz and examination

Related courses

  • LAS.C105 : Basic Quantum Chemistry
  • MAT.P201 : Quantum Chemistry A
  • MAT.P202 : Quantum Chemistry B
  • MAT.C201 : Inorganic Quantum Chemistry

Prerequisites (i.e., required knowledge, skills, courses, etc.)

No prerequisites

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