Quantum Chemistry A

Academic unit or major

Undergraduate major in Materials Science and Engineering

Instructor(s)

Satoshi Kaneko

Class Format

Lecture (Face-to-face)

Media-enhanced courses

-

Day of week/Period
(Classrooms)

5-6 Tue

Class

-

Course Code

MAT.P201

Number of credits

100

Course offered

2024

Offered quarter

3Q

Syllabus updated

Mar 17, 2025

Language

Japanese

Syllabus

Course overview and goals

This course assumes that "Quantum Mechanics of Materials a and b(MAT.A203 )" have been taken prior to this lecture and will take "Quantum Chemistry B"(MAT.P202) in the 4th quarter. The goal of this course is to acquire an introduction to the fundamental concepts of quantum chemistry that are essential for materials research. By taking this course together with Quantum Chemistry B, students will gain the knowledge and insight of quantum chemistry in a way that is useful for materials research. The goal of this course is to be able to explain the structure of molecules in terms of quantum mechanics. It is our hope that by learning the content of quantum mechanics of materials in depth using matrix representations, students will deepen their understanding of the content of each study item. The course will begin with a brief review of elementary quantum mechanics, after which we will turn our attention to the methods used to formulate quantum mechanics. Students will then have the opportunity to learn about the need for approximate solution methods in quantum chemistry. Using computational techniques such as the perturbation method and the variational principle, students can gain insight into the origins of molecules and bonding theory.

Course description and aims

[Outcome] To gain an understanding of advanced materials science, quantum mechanics and the way of its application to chemistry and material engineering are essential in order to answer the questions on the structure and function of materials. Upon successful completion of “Quantum Chemistry A”, students will have accomplished the objectives of learning the approximate methods and techniques in quantum chemistry to apply for real physical systems of materials science and engineering.
[Theme] Quantum mechanics fails to obtain rigorous solutions for complex systems. To overcome these difficulties, many types of approximate methods and techniques have been invented and applied. This course focuses on understanding of perturbation and a variation principle on the basis of elementary quantum mechanics for the application of quantum mechanical calculations.

Keywords

the Schrödinger equation, H-atom, uncertainty principle, perturbation and variation principle, Ritz method, di-(poly-) atomic molecule, Order of a bond

Competencies

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

Class flow

Course materials are provided in T2 SCHOLA. Please prepare your own notebook if necessary.

Course schedule/Objectives

Study advice (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.

Textbook(s)

Course materials can be found on T2SCHOLA.

Reference books, course materials, etc.

Yoshiya HARADA, "Quantum Chemistry", Sho-kabo, in Japanese
Peter ATKINS, Physical Chemistry, Oxford

Evaluation methods and criteria

Homework: 20%, Final Exam: 80%.

Related courses

• MAT.A203 ： Quantum Mechanics of Materials

Prerequisites

It is recommended but not required that before taking quantum chemistry A, students take general physics and calculus, matrix/linear algebra, and ordinary differential and partial equations.