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물리학과 2010-09-01 13:20:49
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나노과학기술대학원 2010가을학기 개설과목(NST551 전산나노과학:전자구조이론, 김용현교수,영어강의


NST651 Computational Nanoscience: Electronic Structure Theory


Lecturer: Prof. Yong-Hyun Kim (yong.hyun.kim@kaist.ac.kr, Tel: 1111)

Text Book: Electronic Structure: Basic Theory and Practical Methods (Richard M. Martin)

Time: 9:30-11:00 AM, Monday and Wednesday, Fall, 2010
Place: Room 408, Creative Learning Building (E11)

Course Description: Computational simulation should be considered as a third means in
modern research sciences, in addition to traditional methods like experiment and theory. For
last two decades, the predicting power of computational nanomaterials science has been
improved significantly owing to the rapid development of multiprocessors, parallelcomputing
linux clusters, and computational algorithms. From this class, you will learn
methodologies of modern computational materials science and details of electronic structure
theories, and also will perform a simple simulational research project using the state-of-theart
softwares such as VASP and PWscf.


Syllabus
Period  Contents                                                     Period  Contents
Week 1 Introduction                                               Week 9 Exchange and correlation (Ch. 8)
Week 2 VASP and PWscf                                      Week 10 Mid-term exam
Week 3 Atoms and pseudopotentials (Ch. 11)      Week 11 Plane waves and basis sets (Ch. 12)
Week 4* Molecules                                                Week 12 Total energy and electronic structure (Ch. 9)
Week 5 Solids (Ch. 4)                                             Week 13 Quantum molecular dynamics (Ch. 18)
Week 6 Nanomaterials (Ch. 2)                                Week 14 Term project
Week 7 Uniform electron gas (Ch.5)                       Week 15 Practice
Week 8 Density-functional theory (Ch. 6)             Week 16 Final report and presentation
*Happy Chuseok (no class): Sep. 22


Software:
- VASP: Commercial license. Okay to use during class. http://cms.mpi.univie.ac.at/vasp/.
- PWscf: Free. http://www.pwscf.org.
Hardware: Linux cluster supercomputer (machine name: kohn.kaist.ac.kr)

Evaluation: Attendance (30%), Practice (20%), Mid-term (10%), Final (40%)

Website: http://nano-bio3.kaist.ac.kr and click the Class menu
Questions? During/after class or Email me later.

Teaching Assistant: Mr. Wang, Gi-Young (wky3219@kaist.ac.kr )