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The Strategic Programs for Innovative Research (SPIRE), MEXT Japan The Computational Materials Science Initiative (CMSI)5th International Workshop on Massively Parallel Programming Now in Quantum Chemistry and Physics - Toward exascale computing

Date Thursday, November 26th, and Friday, November 27th, 2015 Venue Thursday @ Seminar room AD, 3rd floor, Faculty of Engineering Bldg. 6, and Friday @ Room 84, 1st basement floor, Faculty of Engineering Bldg. 8, The University of Tokyo, Hongo Campus, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8654, Japan
Access and Campus Maps:http://www.u-tokyo.ac.jp/en/about/access.html
ACCESS:http://www.u-tokyo.ac.jp/content/400020133.pdf
Nos.78 & 80 Bldgs. in Hongo Campus:http://www.u-tokyo.ac.jp/content/400020145.pdf Organizer Prof. Hideo Sekino, Toyohashi University of Technology (TUT), Dr. Jun'ichi Iwata, Univ. of Tokyo, and Dr. Kazuya Ishimura, IMS. Sponsor The Computational Materials Science Initiative (CMSI), and the Strategic Programs for Innovative Research (SPIRE), MEXT Japan. Focus Several researchers who are engaged in massively parallel program developments in quantum physics and chemistry, are invited from overseas and domestic. You can learn the programming techniques and know-how here extensively. Contact Hiedo Sekino, sekino[at]tut.jp
Jun'ichi Iwata, iwata[at]ap.t.u-tokyo.ac.jp
Kazuya Ishimura, ishimura[at]ims.ac.jp

Registration(Until Nov. 18)

Please click right button for Registration.→
※Travel expenses will be paid within the limits of the budget only for the TCCI and CMSI members.

Program

Day1: Thursday, November 26th, 2015 @ Seminar room AD, 3rd floor, Faculty of Engineering Bldg. 6.

Session1, chaired by Dr. K. Ishimura, IMS

13:00-13:05 Opening remarks
Prof. Hideo Sekino(TUT)
13:05-13:10 Welcome speech
Prof. Kazuo Takatsuka(Univ. of Tokyo/IMS)
13:10-14:10 Finite elements for large-scale electronic structure calculations: from classical to enriched to discontinuous
Dr. John E. Pask(LLNL)
14:10-14:40 ABINIT-MP: a program system for fragment molecular orbital calculations
Prof. Yuji Mochizuki(Rikkyo Univ.)
14:40-15:00 coffee break

Session2, chaired by Dr. K. Ishimura, IMS

15:00-15:30 Multi-axis decomposition of a density functional program “PHASE/0” for strong scaling and its applications
Dr. Takahiro Yamasaki(NIMS)
15:30-16:00 Hierarchical Parallelization of Ab Initio Simulations: Integration of SMASH and PIMD
Dr. Sergio Ruiz Barragan(JAEA/IMS)

Session3:Poster session

16:00-17:30 Poster session(A0-size x2/presentation)
@ Seminar room AD, 3rd floor, Faculty of Engineering Bldg. 6, The University of Tokyo, Hongo Campus

Banquet(optional, fee:4000 yen)

17:30-19:30 Banquet
@ Seminar room AD, 3rd floor, Faculty of Engineering Bldg. 6, The University of Tokyo, Hongo Campus

Day2: Friday, November 27th, 2015 @ Room 84, 1st basement floor, Faculty of Engineering Bldg. 8

Session4, chaired by Dr. J. Iwata, Univ. of Tokyo

9:15-10:15 PySCF: A novel open-source computational tool for the electronic structure problem
Dr. Qiming Sun(Princeton University)
10:15-10:30 coffee break

Session5, chaired by Dr. J. Iwata, Univ. of Tokyo

10:30-11:00 Python-based Quantum Chemistry Program Development in High Performance Computing Environment
Dr. Tomomi Shimazaki(RIKEN AICS)
11:00-11:30 QuantumChemistry500
Dr. Maho Nakata(RIKEN AICS)
11:30-12:00 Development of GPU-accelerated FMO calculation program with OpenFMO
Dr. Hiroaki Umeda(Univ. of Tsukuba)
12:00-13:30 lunch break

Session6, chaired by Dr. T. Yonehara, Univ. of Tokyo

13:30-14:30 Accelerating Large Scale Hybrid-DFT Simulations using the Qbox Code
Mr. William Dawson(UC Davis)
14:30-15:00 First-principles molecular-dynamics simulation code "STATE" and its applications for surface reaction process analysis
Dr. Kouji Inagaki(Osaka Univ.)
15:00-15:30 Multiscale implementation of real-time TDDFT for nonlinear light-matter interactions
Mr. Shunsuke Sato(Univ. of Tsukuba)
15:30-16:00 Development of linear-scaling divide-and-conquer density-functional tight-binding program: massively parallel DC-DFTB calculations on the K computer
Dr. Yoshifumi Nishimura(Waseda Univ./IMS)
16:00-16:20 coffee break

Session7,Panel discussion, chaired by Prof. H. Sekino, TUT

16:20-17:20 Panel discussion
17:20-17:30 Closing comments
Prof. Hideo Sekino(TUT)

*This program would be changed without a notice.

Profiles of Invited Speakers Dr. John E. Pask, Physicist, Condensed Matter Science Section, Physics Division, Lawrence Livermore National Laboratory and Director of a joint Lawrence Livermore -- Lawrence Berkeley collaboration. He develops and applies new discontinuous Galerkin based electronic structure methods to advance understanding of the chemistry and dynamics of Li-ion batteries.
Dr. Qiming Sun, Research associate, Chemistry department, Princeton University. He is the main developer of the open-source integral library Libcint (http://wiki.sunqm.net/libcint) and the quantum chemistry program package PySCF (http://chemists.princeton.edu/chan/software/pyscf/). His research focuses on the quantum embedding problem and the development of high performance quantum chemistry program platform.
Mr. William Dawson, 5th year PhD student in the department of Computer Science at the University of California Davis. He works with Francois Gygi on the development of Qbox, a first-principles molecular dynamics code.
Dr. Yuji Mochizuki, Professor of Chemistry at Rikkyo University. He has developed a variety of parallelized modules for correlated fragement molecular orbital (FMO) calculations in the ABINIT-MP program. He has now been a manager of ABINIT-MP as well.
◆Dr. Takahiro Yamasaki, NIMS Special Researcher, Computational Materials Science Unit, National Institute for Materials Science, Japan. Dr. Yamasaki develops the first-principles MD simulator “PHASE” on parallel computers for various materials.
◆Dr. Sergi Ruiz-Barragan, Institute for Molecular Science (IMS) Researcher in Japan Atomic Energy Agency. He worked in Gaussian Development during his PhD in Girona University and now is working in the PIMD package with Dr. Shiga.
◆Dr. Tomomi Shimazaki, Research scientist, RIKEN Advanced Institute for Computational Science. He earned a PhD in the school of engineering of the University of Tokyo. Then, he worked at National Institute of Advanced Industrial Science and Technology (AIST), and Tohoku University. At present, he has been studying theoretical and computational chemistry.
◆Dr. NAKATA Maho, technical scientist at RIKEN, advanced center for computing and communication.He is interested in quantum chemistry, and other HPC stuffs.
◆Dr. Hiroaki Umeda, Researcher, Center for Computational Sciences, University of Tsukuba. Dr. Umeda is working on the parallelization of quantum chemistry programs for HPC computers.
◆Dr. Kouji Inagaki, Assistant Professor of Precision Science and Technology at Graduate school of Engineering, Osaka University, Dr. Inagaki is working on surface process analysis and developing first-principles molecular-dynamics simulation code for massive parallel computers.
◆Mr. Shunsuke Sato, Ph.D. student, Graduate School of Pure and Applied Science, University of Tsukuba, Japan. Mr. Sato develops the first-principles real-time electron dynamics simulator “ARTED” for massively parallel computers.
◆Dr. Yoshifumi Nishimura, Adjunct Researcher, Research Institute for Science and Engineering, Waseda University. Dr. Nishimura is working on implementing extensions to the DC-DFTB-K code for quantum chemical molecular dynamics simulations of huge systems.

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