Course title
3M8130001
Advanced Computational Physical Chemistry

 TSUCHIMOCHI Takashi
Course content
The fundamental physical laws underlie all chemical phenomena, where individual microscopic particles follow governing equations, leading to collective motion that manifests macroscopic properties. Physical chemistry is the field of study that aims to understand chemistry from a physical perspective. In computational chemistry, governing equations related to phenomena are numerically simulated and solved, which leads to the theoretical elucidation and practical development of these phenomena.

In this course, we will focus on several important themes in the field of physical chemistry. Students will either present or participate in a seminar-style class on their assigned topics.
Purpose of class
To study advanced topics in the field of physical chemistry from a computational chemistry perspective and develop skills for presenting scientific subjects.
Goals and objectives
  1. Learn the fundamental physical principles that govern physical chemistry phenomena.
  2. Learn about chemical simulation techniques.
  3. Acquire skills in presentations and Q&A sessions.
Relationship between 'Goals and Objectives' and 'Course Outcomes'

 Attitude in lecture Total.
1. 30% 30%
2. 30% 30%
3. 40% 40%
Total. 100% -
Language
Japanese
Class schedule

 Class schedule HW assignments (Including preparation and review of the class.) Amount of Time Required
1． Introduction and guidance Read the syllabus and grasp an outline of the course. 30minutes
2． Band calculation and ab initio molecular dynamics Read related textbooks on band calculation and ab initio molecular dynamics 200minutes
3． Fluorescence and transition moments Read related textbooks on fluorescence and transition moments 200minutes
4． Phosphorescence and spin-orbit coupling Read related textbooks on phosphorescence and spin-orbit coupling 200minutes
5． Quantum computing Read related textbooks on quantum computing 200minutes
6． Machine learning Read related textbooks on machine learning 200minutes
7． Semiconductors Read related textbooks on semiconductors 200minutes
8． Solar cells Read related textbooks on solar cells and perovskite solar cells 200minutes
9． Advanced secondary batteries Read related textbooks on advanced secondary batteries 200minutes
10． Artificial photosynthesis Read related textbooks on artificial photosynthesis 200minutes
11． OLED Read related textbooks on OLED 200minutes
12． Statistical mechanics and canonical ensemble Read related textbooks on statistical mechanics and canonical ensemble 200minutes
13． Monte Carlo simulation Read related textbooks on Monte Carlo simulation 200minutes
14． Summery of the lecture Review the subjects learned in this lecture 200minutes
Total. - - 2630minutes
Evaluation method and criteria
Evaluation of class presentations and discussions and several reports for a possible total score of 100, a passing grade will require total score of 60 or more.
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
Introduce several books and reviews in the lectures.
Provide resumes in the lecture, when it is necessary.
Prerequisites
Deep understanding of basic physical chemistry.
Office hours and How to contact professors for questions
  • Monday 15:00-17:00
  • Short questions after the classes is encouraged.
  • via e-mail at tsuchimo@shibaura-it.ac.jp
Regionally-oriented
Non-regionally-oriented course
Development of social and professional independence
  • Course that cultivates a basic interpersonal skills
  • Course that cultivates an ability for utilizing knowledge
Active-learning course
Most classes are interactive
Course by professor with work experience
Work experience Work experience and relevance to the course content if applicable
N/A
Education related SDGs:the Sustainable Development Goals
  • 7.AFFORDABLE AND CLEAN ENERGY
  • 9.INDUSTRY, INNOVATION AND INFRASTRUCTURE
Last modified : Wed Mar 05 04:10:36 JST 2025