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CMSI International Symposium 2013

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∞ Extending the power of computational materials sciences with K-computer ∞
When Oct 21, 2013 12:00 AM to
Oct 22, 2013 12:00 AM
Where Ito International Research Center
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To those who have registered after 15:00 today (10/18), ◆
◆please come to "onsite registration" desk upon arrival.

◆10/18 15時以降にお申込された方は参加申込者リストに反映されない可能性があります。◆
◆当日は "onsite registration" にお越しください ◆

The research leaders of the national strategy project report the newest result of computational materials science by K-computer. And, the latest researchers have speech and discussion about new approach of the materials science development by massively parallel computing. The discussion between participants lead the innovation of the science.  poster.jpg




Date: October 21st, Mon. - 22nd, Tue.
* 10/21: Banquet
Venue: Ito International Research Center in the University of Tokyo, Hongo Campus in Tokyo
※Free to attend (Banquet participation fee is 5,000yen.).


◆Register Now!

Please register before noon on October 15th if you are thinking to attend Banquet on October 21st.




* Every presentation includes 5 minutes' Q&A.
Abstracts download here (PDF, 25MB)


October 21st, Monday
9:15  Registration start
Plenary Session @ Hall  ** See Floor Layout
Chair: Naoki Kawashima (The Univ. of Tokyo)
10:00-10:10 Welcome Adderess: - Kazuo Kitaura
(General chair, Kobe Univ.)
- Yoshio Kawaguchi (MEXT)
Welcome & Introduction of CMSI Shinji Tsuneyuki
(CMSI Representative Director, The Univ. of Tokyo)
Chair: Kazuo Takatsuka (The Univ. of Tokyo)
10:30-11:30 ◎ Keynote Speech
"Global Reaction Route Mapping Strategy: 
Automatic Exploration of Chemical Reaction Mechanisms"
Keiji Morokuma(Kyoto Univ.)
Chair: Hisazumi Akai (The Univ. of Tokyo)
=== CMSI Priority Research Topic ===
11:30-12:00 Novel Quantum Phases and Nonequilibrium Dynamics
in Strongly Correlated Quantum Systems
Masatoshi Imada (The Univ. of Tokyo)
12:00-12:30 Post-Hartree-Fock Electronic Stracture Calculations on the K Seiichiro Ten-no, (Kobe Univ.)
12:30-14:00 -- Lunch --
Chair: Masatoshi Imada (The Univ. of Tokyo)
14:00-15:00 ◎ Invited Talk-1
"Exploring the dark side of cuprate high-temperature superconductors
by a combination of numerical simulations and experiments"
Shiro Sakai(The Univ. of Tokyo)
=== CMSI Priority Research Topic ===

Large-Scale and All-Atom Molecular Dynamics Simulation
of Viruses Using the K Computer

Susumu Okazaki (Nagoya Univ.)
15:30-16:00 -- Coffee Break @ Multi Space --
Chair: Shinji Saito (Institute for Molecular Science)
16:00-16:30 Large-Scale Density-Functional Calculations 
in the Real-Space Scheme: Bilayer Graphen and Silicene
Atsushi Oshiyama (The Univ. of Tokyo)
16:30-17:00 Understanding the electrode-solution interface 
from first-principles
Osamu Sugino (The Univ. of Tokyo)
17:00-17:30 Mechanism of hydrogen and methane hydrate formation
and dissolution and thermodynamic stability
Hideki Tanaka (Okayama Univ.)
17:30-18:00 Large-Scale First-Principles Calculations for the Understanding and Design of Microstructures in Metals Masanori Kohyama
(Advanced Industrial Science and Technology)
18:00-20:00 Banquet - Poster (CMSI activities)
- Event (KAGURA by KARAS and Hideo )
October 22nd, Tuesday
8:30  Registration start
Chair: Naoki Kawashima (The Univ. of Tokyo)
Plenary Session @ Hall ** See Floor Layout
・・・・・・・・・・・・・・・・・・・・New Science Developed by New Massively Parallel Computation Approach・・・・・・・・・・・・・・・・・・・・
9:00- 9:10 Recent Progress in Tensor Network Algorithms Synge Todo (CMSI Kobe, The Univ. of Tokyo)
9:10-10:00 ◎ Invited Talk-2
"Simulating quantum many body systems with tensor network states"
Glen Evenbly (Caltech)
10:00-10:20 -- Coffee Break  @ Multi Space --
10:20-10:30 Large MD Simulation Noriyuki Yoshii (Nagoya Univ.)
10:30-11:20 ◎ Invited Talk-3
"Simulating chemical and redox processes in solution and in enzymes 
with multiscale QM/MM minimum free energy path method"
Weitao Yang (Duke Univ.)
11:20-11:30 Novel Electronic Structure Method Jun-ichi Iwata (The Univ. of Tokyo)
11:30-12:20 ◎ Invited Talk-4
"Taking Nanoelectronics to the Next Level Through NEMO
Gerhard Klimeck (Purdue University)
Parallel Session @ Gallery 1, 2, 3 **See Floor Layout
12:20-15:00 Free Discussion over Lunch Buffet @ Multi Space
Recent Progress in Tensor Network Algorithms @Gallery 2
13:00-13:30   Vladimir Kazeev (ETH Zurich)
"The tensor-structured solution of high-dimensional 
evolution equations"
13:30-14:00   Hui-Hai Zhao (ISSP, Univ. of Tokyo)
"Tensor Network Method on Finite Lattice
with Periodic Boundary Condition"
14:00-14:30   Naoki Nakatani (Hokkaido Univ.)
"Tree Tensor Network States (TTNS) and post-DMRG theory
for Quantum Chemistry: Generalizations of the DMRG algorithm"
14:30-15:00   Hiroshi Ueda (RIKEN)
"Doubling entanglement spectrum of tensor 
renormalization group"

*20mins=presentation & 10mins=Discussion
for each presentation













Large MD Simulation  @Gallery 1
13:00-13:30   Mikael Lund (University of Lund)
"Monte Carlo Simulations of Concentrated Protein Solutions"
13:30-14:00   Hideaki Takahashi (Tohoku Univ.)
"Development of Massively Parallel QM/MM method
Combined with a Theory of Solutions"
14:00-14:30   Yoshimichi Andoh (Nagoya Univ.)
"Development of a Highly Parallelized 
General-Purpose Molecular Dynamics Simulation 
Program, MODYLAS, on the K computer"
14:30-15:00   Free Discusstion

*20mins=presentation & 10mins=Discussion
for each presentation

Novel Electronic Structure Method @Gallery 3
13:00-13:30   Volker Schauer (Stanford Univ.)
"The Reduced Basis Method in All-Electron Calculations
with Finite Elements"
13:30-14:00   Luigi Genovese (Institut Nanosciences et Cryogénie)
"Wavelets opportunities for DFT and Post-DFT calculations"     
14:00-14:30   Jussi Enkovaara(CSC - IT Center for Science)
"Massively Parallel Electronic Stracture Calculations 
with Real-Space Grids"
14:30-15:00   Free Discussion

*20mins=presentation & 10mins=Discussion
for each presentation

15:00-15:15 Coffee Break @ Multi Space
Plenary Session @ Hall ** See Floor Layout
Chair: Koichi Yamashita (The Univ. of Tokyo)
15:15-16:15 ◎ Invited Talk-5
"Electrocatalysis - Atomic Scale Insight"
Jan Rossmeisl
(Center for Atomic-scale Materials Design (CAMD))
Chair: Tetsuo Mohri (Tohoku Univ.)
16:15-17:15 ◎ Invited Talk-6
"First principles at finite temperatures: New concepts 
and massively parallel computations"
Blazej Grabowski
(Max-Planck-Institut fr Eisenforschung)
17:15-17:30 Closing Remarks Kazuo Kitaura (The chairman of Executive Committee)
17:30 Fin



For the speakers


Please download the Abstract Format here [word file].
and submit it by September 20th, Friday, to CMSI Office.


◆Register Now!




【Travel  Expense and Accomodation】


The travel and accommodation expenses of CMSI participants could be paid by CMSI as long as the budget allows.
Closing date of travel and accomodation expense subscription has been extended to October, 7th Monday.
(We're very sorry that we have closed subscription.)




Hosted by Comutational Material Science Initiative (CMSI)




Should you have any question, please contact CMSI Office.

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