2019 Materials simulation (I)

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Academic unit or major
Tokyo Tech Academy for Convergence of Materials and Informatics
Instructor(s)
Oba Fumiyasu  Matsushita Yuichiro  Kosugi Taichi  Tateyama Yoshitaka 
Course component(s)
Lecture
Day/Period(Room No.)
Fri1-4(南4号館 情報ネットワーク演習室 第1演習室, Information Network Exercise Room 1st Exercise Room)  
Group
-
Course number
TCM.A403
Credits
2
Academic year
2019
Offered quarter
3Q
Syllabus updated
2019/9/26
Lecture notes updated
-
Language used
English
Access Index

Course description and aims

Computer simulation is a mandatory tool for understanding the structure and functionality of materials. This lecture covers theory and methods on first-principles calculations, which are based on quantum mechanics, and their applications to the understanding of structure and fundamental properties of molecules and solids. The aim of this lecture is to provide specialized knowledge on material design at the atomistic and electronic levels, which is required in current research and development of materials.

Student learning outcomes

By the end of this course, students will be able to: 1) Understand the basics of first-principles calculations. 2) Discuss material properties from the viewpoint of their atomistic and electronic structures.

Keywords

First-principles calculations, Molecular orbitals, Band structure

Competencies that will be developed

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

Class flow

Points from the previous lectures are reviewed at the beginning of each class. The lectures and exercises on new topics are then given.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Introduction (Molecular and Periodic systems)・Settings of TSUBAME supercomputer Introduction (Molecular and Periodic systems)・Settings of TSUBAME supercomputer
Class 2 Introduction (Molecular and Periodic systems)・Settings of TSUBAME supercomputer Introduction (Molecular and Periodic systems)・Settings of TSUBAME supercomputer
Class 3 Molecular systems (Structural optimization, vibrational analyses, and transition-state search) Molecular systems (Structural optimization, vibrational analyses, and transition-state search)
Class 4 Molecular systems (Structural optimization, vibrational analyses, and transition-state search) Molecular systems (Structural optimization, vibrational analyses, and transition-state search)
Class 5 Molecular systems (Structural optimization, vibrational analyses, and transition-state search) Molecular systems (Structural optimization, vibrational analyses, and transition-state search)
Class 6 Molecular systems (Structural optimization, vibrational analyses, and transition-state search) Molecular systems (Structural optimization, vibrational analyses, and transition-state search)
Class 7 Classical and quantum MD simulations Classical and quantum MD simulations
Class 8 Classical and quantum MD simulations Classical and quantum MD simulations
Class 9 Periodic systems: Structure calculations for extended solids (Structural determination and optimization) Periodic systems: Structure calculations for extended solids (Structural determination and optimization)
Class 10 Periodic systems: Structure calculations for extended solids (Structural determination and optimization) Periodic systems: Structure calculations for extended solids (Structural determination and optimization)
Class 11 Periodic systems: Electronic structure calculations for extended solids (Band structure and defects) Periodic systems: Electronic structure calculations for extended solids (Band structure and defects)
Class 12 Periodic systems: Electronic structure calculations for extended solids (Band structure and defects) Periodic systems: Electronic structure calculations for extended solids (Band structure and defects)
Class 13 Latest topics of materials simulations Latest topics of materials simulations
Class 14 Latest topics of materials simulations Latest topics of materials simulations
Class 15 TBA TBA

Textbook(s)

None.

Reference books, course materials, etc.

None.

Assessment criteria and methods

Evaluations are made on the basis of the exercises.

Related courses

  • TCM.A405 : Materials Informatics (I)

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

None but fundamental knowledges of periodic systems (e.g., Brilloine zone) is prerequisite for lectures of periodic systems (7th, 8th, 11th, and 12th lectures and 9th and 10th lectures (partly).)

Other

Only TAC-MI students can register this course in 2019’.

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