The Winter School on DFT: Theories and Practical Aspects

Institute of Physics (IOP), Chinese Academy of Sciences (CAS) in Beijing, China, Dec. 19-23, 2016.

The Winter School on DFT: Theories and Practical Aspects will be held in Institute of Physics (IOP), Chinese Academy of Sciences (CAS) in Beijing, China, for Dec. 19-23, 2016. The series of lectures in the winter school will start from an introductory lecture on fundamentals of density functional theories (DFT), and followed by lectures concerning practical aspects including pseudopotential theories and implementations of the DFT. Advanced methods and developments such as methods for correlated materials and exotic materials in which spin-orbit coupling plays an important role, and its applications will also be discussed with a concise introduction for each topic. From the third day, tutorial sessions will be allocated so that participants can experience practical DFT calculations using a computational facility in IOP and a DFT software package OpenMX. The winter school also aims at handing on OpenMX, being developed by international collaboration including Chinese groups, to students and researchers in China. Therefore, we expect that the tutorial sessions in the school will provide a good opportunity to students and researchers who are interested in DFT calculations by OpenMX.

We are looking forward to seeing many of you in IOP.

Venue and Other Information for Participants

• Lecture and Registration Venue: Room 212, Building D, Institute of Physics, CAS.
• Registration Time: Dec. 19 to Dec. 23
• A blank name tag for each participant will be prepared. Please write your name and affiliation by yourself.
• Certification for attending this Winter school will be prepared when making registration.
• For those attending the Tutorial course, additional instruction for using the computer system will be prepared.

Registration

The registration has already reached the limitation of 50 participants (Oct. 9, 2016). Thank you very much for your registration, and we are sorry not to accept the further registration. The list of registrated participants is given below:

• List of participants who will attend the lecture sessions ALL
• List of participants who will attend the tutorial sessions TUTORIAL

There is no registration fee and no arrangement for accommodation and travel. We will supply each registrated student the meal coupon for lunch and dinner in the cafeteria of our institute.

For the formal registration, please supply the following information to Ms. Xu, email address: xuqiunan90@iphy.ac.cn

• Your name
• Department/Institute name and/or University name
• Grade
• Name of your Supervisor
• Date to participate (for example Dec.19 and 20 or Dec 19~21)

Totally 50 students are accepted and we will announce the list when it reaches the number. If you have any other questions regarding the winter school, please contact Prof. Hongming Weng of IOP via the e-mail (hmweng@iphy.ac.cn).

Notes to participants in the tutorial sessions

You should bring your laptop machine with X-terminal supporting ssh. You will be provided an account for a PC cluster installed in the IOP so that you can login the machine via ssh and run OpenMX. The installation of OpenMX on the PC cluster will be done by the IOP. We assume that you are familiar with linux and an editor such as vi and emacs. We will not have any course about how to use linux in the tutorial sessions. If you are not familiar with those computer literacy, we stongly recommend you to learn those issues as a homework before the participation of the winter shool. As for the file transfer between your laptop and the PC cluster, we recommend software WinSCP for windows users. Also, we recommend OpenMX Viewer, VESTA and XCrySDen for visualization. The latter two software should be installed on your laptop machine before the participation. In addition, it is highly desirable gnuplot to be available on your laptop machine to quickly visualize data.

---

Program

The 1st day (Dec. 19)

		8:50-9:00			Zhong Fang (IOP)			Opening remark from deputy Director of IOP

		9:00-10:00			Taisuke Ozaki (ISSP)			Fundamentals of density functional theories (DFT)     PDF
		10:00-10:30						Break
		10:30-11:30			Myung Joon Han (KAIST)			The electronic structure of correlated materials : LDA+U, DMFT, and others     PDF
		11:45-14:30						Lunch
		14:30-15:30			Myung Joon Han (KAIST)			Calculating model parameters : the case of Heisenberg exchange coupling constant     PDF
		15:30-16:00						Break
		16:00-17:00			Taisuke Ozaki (ISSP)			Theories of pseudopotentials     PDF

The 2nd day (Dec. 20)

		9:00-10:00			Taisuke Ozaki (ISSP)			Localized basis methods: theory and implementations     PDF
		10:00-10:30						Break
		10:30-11:30			Hongming Weng (IOP)			Theories of Berry phase and Wannier functions     PDF
		11:45-14:30						Lunch
		14:30-15:30			Taisuke Ozaki (ISSP)			Large-scale electronic structure methods     PDF
		15:30-16:00						Break
		16:00-17:00			Fumiyuki Ishii (Kanazawa Univ.)			First-principles calculation of thermoelectric properties     PDF

The 3rd day (Dec. 21)

		9:00-10:00			Taisuke Ozaki (ISSP)			Relativistic effects and non-colliear DFT     PDF
		10:00-10:30						Break
		10:30-11:30			Hongming Weng (IOP)			Band Topology Theory and Topological Materials Prediction     PDF
		11:45-14:30						Lunch
		14:30-15:30			Taisuke Ozaki (ISSP)			First-principles electronic transport calculations     PDF
		15:30-16:00						Break
		16:00-17:00			Tutors			Tutorial 1     Tutorial (PDF)| Manual (PDF) | Installation (PDF)

The 4th day (Dec. 22)

		9:00-10:00			Taisuke Ozaki (ISSP)			Molecular dynamics, stress, and nudged elastic band method     PDF
		10:00-10:30						Break
		10:30-11:30			Tutors			Tutorial 2
		11:45-14:30						Lunch
		14:30-15:30			Taisuke Ozaki (ISSP)			Core level binding energies in solids from first-principles     PDF
		15:30-16:00						Break
		16:00-17:00			Tutors			Tutorial 3

The 5th day (Dec. 23)

		9:00-10:00			Tutors			Tutorial 4
		10:00-10:30						Break
		10:30-11:30			Tutors			Tutorial 5

---