2025 (Current Year) Special graduate degree programs Specially Offered Degree Programs for Graduate Students Tokyo Tech Academy of Energy and Informatics program
Computational chemistry for energy technologies
- Academic unit or major
- Tokyo Tech Academy of Energy and Informatics program
- Instructor(s)
- Sergei Manzhos
- Class Format
- Exercise
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - Class
- -
- Course Code
- ENI.I402
- Number of credits
- 010
- Course offered
- 2025
- Offered quarter
- 3Q
- Syllabus updated
- Mar 19, 2025
- Language
- English
Syllabus
Course overview and goals
The course teaches methods and tools of computational materials science that are required for computational modeling of and mechanistic insight into the properties of functional materials such as those used in renewable energy generation and storage technologies such as solar cells, fuel cells, and batteries. The focus is on density functional theory (DFT) based modeling of materials structures and properties and key phenomena such as band structures, molecular adsorption, ion transport, vibrational spectra etc. The students will learn to use the DFT method and software to perform simulations. The course includes the following topics:
1) Summary of key properties of and phenomena in functional materials used in technologies such as solar cells, fuel cells, batteries etc. Understanding the importance of modeling of such phenomena for the understanding and design of functional materials.
2) Introduction of the ab initio view of matter and of different methods stemming from it, such as electronic structure and force-field based methods. Understanding what these methods can and cannot do.
3) Introduction of DFT software used for materials modeling. DFT calculations of structures, band structures, diffusion barriers, adsorption properties, optical spectra, and vibrational/phononic properties.
4) Gaining mechanistic insight from DFT calculations with examples from solid state ionics and heterogeneous catalysis.
The students will perform simulations on their own computers and a supercomputer in a master-class regime.
This is not a DFT theory course. The students are advised to either have taken, or to take concurrently relevant theoretic background courses or to do reading about the theory on their own.
The course enrolment is limited to 40 students, with priority given to the students belonging to Tokyo Tech Academy of Energy and Informatics.
Course description and aims
Students will understand the role of materials modeling within the fields of materials science and renewable energy generation and storage technologies. They will understand the basics of DFT simulations. They will learn to use DFT software to practically compute key properties of functional materials and to gain mechanistic insight.
Keywords
Density functional theory, functional material, optical properties, vibrational properties, transport properties, renewable energy
Competencies
- Specialist skills
- Intercultural skills
- Communication skills
- Critical thinking skills
- Practical and/or problem-solving skills
Class flow
Each class lasting about 100 min will feature a brief presentation-summary of methods followed by an exercise period. Most of the lectures will be given as masterclasses (i.e. with students repeating on their computers the procedures performed by the professor on their computer). Exercises will involve materials property calculations using methods and tools introduced in the lectures.
Course schedule/Objectives
| Course schedule | Objectives | |
|---|---|---|
| Class 1 | Summary of key properties of and phenomena in functional materials used in technologies such as solar cells, fuel cells, batteries etc. Understanding the importance of modeling of such phenomena for the understanding and design of functional materials. Introduction of the ab initio view of matter and how it gives rise to particular modeling methods such as ab initio or force fields. Explanation of what these methods can and cannot do. Introduction of DFT software and related GUI software used in materials modeling. Familiarizing with Linux computing environment and usage of supercomputers. Structure of the input file on the example of Quantum Espresso. Job submission and management procedures. Overview of tools to make input structures for simulations. | Students will learn about the connection between several key technologies (such as fuel cells, solar cells, batteries) and properties of materials. They will learn the limits of experiment-based understanding and the role of and need for computation of properties such as molecular adsorption, optical absorption, band edges, vibrations, charge and ion transport etc. They will learn what properties can be modelled with computational chemistry methods and software, which will be briefly introduced. Students will learn the basics of job management on supercomputers or local machines, and how to prepare models for DFT calculations. |
| Class 2 | Computing energies and optimized structures of materials. | Students will learn how to set up a calculation for computing energies and optimized structures of materials and how to analyse the results of such calculations. |
| Class 3 | Computing band structures. | Students will learn how to set up the calculations of band strcuctures, analyse the results of such calculations, and derive mechanistic insight relevant for material and device performance in applications. |
| Class 4 | Computing optical properties. | Students will learn how to set up the calculations of optical spectra, analyse the results of such calculations, and derive mechanistic insight relevant for material and device performance in applications. |
| Class 5 | Computing vibrational spectra and phonon densities of states | Students will learn how to set up the calculations of vibrational/phononic properties, analyse the results of such calculations, and derive mechanistic insight relevant for material and device performance in applications. |
| Class 6 | Calculations of properties of surfaces and interfaces. | Students will learn how to set up the calculations of molecular adsorption and other interfacial properties, analyse the results of such calculations, and derive mechanistic insight relevant for material and device performance in applications. |
| Class 7 | Calculations of diffusion properties. | Students will learn the basics of the nudged elastic band method and how to use it in practical DFT calculations. |
Study advice (preparation and review)
For 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 books and other course materials.
Textbook(s)
Chapters from:
Atomic Electronic Structure Solids, by Efthimios Kaxiras, Cambridge University Press, 2008, ISBN: 9780521523394.
Fundamentals of Materials for Energy and Environmental Sustainability, Eds. D. S. Ginley, D. Cahen, Cambridge University Press, 2011, ISBN:9781107000230.
Reference books, course materials, etc.
To be distributed on a case-by-case basis by T2SCHOLA.
Evaluation methods and criteria
Students' understanding will be assessed by a quizz and a computational project.
Related courses
- CAP.O304 ： Computational Molecular Chemistry(Structual Organic Chemistry)
- CAP.N306 ： Computational Materials Chemistry
- ESI.B431 ： Recent technologies of fuel cells, solar cells butteries and energy system
- ENI.I401 ： Big Data in Energy: a practical introduction
Prerequisites
N/A