Course title
3M821400,7M4000001
Computational Physical Chemistry

TSUCHIMOCHI Takashi
Course content
Electronic structure is essential to understand the quantum mechanical behavior of electrons in materials, including stability and reactivity. Computational chemistry is nowadays a versatile tool not only to support experimental evidences but also to uncover more profound details that experiments by themselves cannot elucidate and to even predict properties of materials without performing experiments. This class will be focused on several topics on computational quantum chemistry, ranging from fundamental theories to practical calculations using softwares.
Purpose of class
To acquire an in-depth understanding of basic electrochemical subjects and application case studies
Goals and objectives
  1. Acquire basic knowledge on quantum chemical calculations and their mathematical backgrounds
  2. Learn how to run first-principle simulations and analyze computational results
  3. Learn how to effectively write and present scientific reports
Relationship between 'Goals and Objectives' and 'Course Outcomes'

Attitude in classes Total.
1. 40% 40%
2. 30% 30%
3. 30% 30%
Total. 100% -
Language
English
Class schedule

Class schedule HW assignments (Including preparation and review of the class.) Amount of Time Required
1. Introduction to quantum chemical calculations none 15minutes
2. Hartree-Fock theory (1) Review the subjects learned in the 1st class, and solve the problems for the exercise in the next class for yourself. 200minutes
3. Hartree-Fock theory (2) Review the subjects learned in the 2nd class, and solve the problems for the exercise in the next class for yourself. 200minutes
4. Group theory Review the subjects learned in the 3rd class, and solve the problems for the exercise in the next class for yourself. 200minutes
5. Geometry optimization and transition state Review the subjects learned in the 4th class, and solve the problems for the exercise in the next class for yourself. 200minutes
6. Analysis on wave function Review the subjects learned in the 5th class, and solve the problems for the exercise in the next class for yourself. 200minutes
7. Vibrational frequency Review the subjects learned in the 6th class, and solve the problems for the exercise in the next class for yourself. 200minutes
8. Beyond Hartree-Fock method (1) Review the subjects learned in the 7th class, and solve the problems for the exercise in the next class for yourself. 200minutes
9. Beyond Hartree-Fock method (2) Review the subjects learned in the 8th class, and solve the problems for the exercise in the next class for yourself. 200minutes
10. Simulating chemical reactions Review the subjects learned in the 9th class, and solve the problems for the exercise in the next class for yourself. 200minutes
11. Excited states Review the subjects learned in the 10th class, and solve the problems for the exercise in the next class for yourself. 200minutes
12. Band theory (1) Review the subjects learned in the 11th class, and solve the problems for the exercise in the next class for yourself. 200minutes
13. Band theory (2) Review the subjects learned in the 12th class, and solve the problems for the exercise in the next class for yourself. 200minutes
14. Summery of the subjects learned in this course Review the subjects learned in the 13th class, and solve the problems for the exercise in the next class for yourself. 200minutes
Total. - - 2615minutes
Evaluation method and criteria
Grade will be evaluated based on attitude during the class and reports.
A total score of 60 is required out of 100 to earn the credit.
Feedback on exams, assignments, etc.
ways of feedback specific contents about "Other"
Feedback in outside of the class (ScombZ, mail, etc.)
Textbooks and reference materials
For each class, there are three types of materials (pdf files) to facilitate the study.

Short textbook: Contains the background and important theories/ideas of the topic.
Slides: Will be used to briefly explain the topic.
Exercise: Will provide instructions on how to run calculations, followed by assignments.
Prerequisites
Understanding of basic quantum chemistry
Office hours and How to contact professors for questions
  • Monday 15:00-17:00
  • via email at tsuchimo@shibaura-it.ac.jp
Regionally-oriented
Development of social and professional independence
  • Course that cultivates a basic interpersonal skills
Active-learning course
More than one class is interactive
Course by professor with work experience
Work experience Work experience and relevance to the course content if applicable
Applicable I was involved in the developments of the production methods of printed circuit boards and the electroless plating baths of Cu and Au, when I was working for Hitachi Co Ltd. (1986/4-1993/2).
Education related SDGs:the Sustainable Development Goals
  • 7.AFFORDABLE AND CLEAN ENERGY
  • 9.INDUSTRY, INNOVATION AND INFRASTRUCTURE
Last modified : Sat Jun 22 04:05:53 JST 2024