24th IUPAP Conference on Computational Physics (2012): Introduction, acknowledgements, program

Welcome to CCP2012, held next to the K computer site in Kobe and in Japan's best season. The Conference on Computational Physics (CCP) is organized annually under the auspices of Commission 20 of the IUPAP (International Union of Pure and Applied Physics). This is the first time it has been held in Japan. I was asked to be the chairman about two and half years ago and when I accepted the request I decided to make the conference very unique and different from the traditional style of CCP. I was not satisfied when I attended big conferences where the parallel sessions are classified with the name of the research field. These days we have many opportunities to attend domestic and international conferences, where it is possible to listen to many talks on the same topics. If the topics are very new, then the conference is very useful for my research. However, I wanted to have a conference where I could listen to a variety of topics carried out with the same method. Computational science is very unique and it is easy to organize a new type of conference with the classification in the horizontal direction of the matrix made of the names of research fields and the name of numerical methods. You may be able to list the names of methods easily; finite difference, Monte Carlo, particle, molecular dynamics and so on. I was dissatisfied to find that most conferences focus solely on research fields and the method that brings to the scientific research is not highlighted as much. I wanted to listen to topics from fundamental physics to industrial science in a systematic way. In order to create such a conference, a small number of experts is not enough, so I asked for the help of more than 100 Japanese computer scientists, in a variety of fields. We called this group the Japan Advisory Board (JAB). I asked them to recommend a member of the International Advisory Board (IAB). Then, we could start making the list of plenary and invited speakers. This was almost the end of March last year. CCP2012 is organized also to celebrate the shared use of the K computer and we selected a venue next to it. Its use is of course open to the public and started on 28 September, one month earlier than had been scheduled. I hope you also enjoy the guided tour of the K computer. Throughout CCP2012, I hope new collaborations start among scientists in different fields. It would be also my great pleasure if such an inter-disciplinary conference encouraged young scientists (with their fresh energy and skills) to challenge new topics in different fields, particularly emerging ones like bio-computing, industrial applications, social sciences and so on. Finally, allow me to express my sincere thanks to all members of the local organizing committee (LOC). Twenty scientists from three universities and one institute voluntarily worked very hard to prepare CCP2012. Hideaki Takabe (Aki) The Chairman, CCP2012


Welcome to CCP2012
You are welcome to CCP2012, held next to the K computer site in Kobe and in the best season of Japan. The Conference on Computational Physics (CCP) is organized annually under the auspices of the Commission 20 of the IUPAP (International Union of Pure and Applied Physics). This is the first time it is held in Japan. I was asked to be the chairman about two and half years ago and when I accepted the request I decided to make the conference very unique, different from the traditional style of CCP. I was not satisfied when I attended big conferences where the parallel sessions are classified with the name of the research field. We have many chances to attend domestic and international conferences these days. There it is possible to listen to many talks on the same topics and if the topics are very new, such conference is very useful for my research. I wanted, however, to have some conference where I can listen to a variety of topics carried out with the same method.
Computational science is very unique and it is easy to organize a new type of conference with the classification in the horizontal direction of the matrix made of the names of research fields and the name of numerical methods. You may be able to enumerate easily the name of methods, finite difference, Monte Carlo, particle, molecular dynamics and so on. My dissatisfaction is found to have come from the fact that most of conferences focus on research fields and the method that brings to the scientific research is not highlighted so much. I wanted to listen to topics from fundamental physics to industrial science in a systematic way.
In order to realize such conference, a small number of experts is not enough and I asked the help of more than 100 Japanese computer scientists in a variety of fields. We called this group the Japan Advisory Board (JAB). I asked them to recommend the member of the International Advisory Board (IAB). Then, we could start making the list of plenary speakers and invited speakers. It was almost the end of March this year.
CCP2012 is organized also to celebrate the shared use of the K computer and we selected a venue next to the K computer. The shared use is of course open to the public and started on September 28 th , one month earlier than previously scheduled. I hope you also enjoy the guided tour to the K computer.
Throughout CCP2012, I hope new collaborations start among scientists in different fields. It would be also my great pleasure if such an inter-disciplinary conference will encourage young scientists (with their fresh energy and skills) to challenge new topics in different fields, especially emerging ones like bio-computing, industrial applications, social sciences and so on.
Finally, allow me to express my sincere thanks to all members of the local organizing committee (LOC). Twenty scientists from three universities and one institute voluntarily worked very hard to prepare CCP2012 as LOC.
The Chairman, CCP2012 Hideaki Takabe (Aki) Next year at APPC, C. N. Yang, Japanese Nobel laureate, for example, Makoto Kobayashi, and many others join this conference. We receive support not only from AAPPS but also from Japanese Physical Society, Japanese Society of Applied Physics. We also plan to have joint session with European Physical Society, EPS. This is the third meeting between EPS and AAPPS. The conference will be held at Makuhari, close to the Tokyo Airports, both Narita and Haneda. If you are interested in, we always welcome you.
Finally, I would like to comment that the AAPPS donates for this conference the prize for the best young (but not student) poster, similar to the EPS.
Congratulation of this important conference and wish you a great success of the conference. Please also enjoy Japan.

Greetings on behalf of the co-organizing universities Saburo Aimoto
Vice-President of Osaka University Good morning, everybody. I am Saburo Aimoto, the trustee and vice-president of Osaka University in charge of basic science.
I would like to extend greetings to all of you here on behalf of co-organizing four Universities of Kobe University, University of Hyogo, Kyoto University, and Osaka University.
It is a great honor for us to welcome you to the Conference on Computational Physics 2012. We would like to express our thanks to all of participants from the heart, especially ones from oversea countries for attending this conference. We also wish to express our sincere thanks to the Commission 20 of the International Union of Pure and Applied Physics, for they decided to hold this conference in Kobe, Japan on the occasion of start of the open use of the K computer. As co-organizers, we are very glad to hear that more than 400 researchers participated from 44 countries.
I am an organic chemist, not a physicist. However, I am often astonished at the rapid and remarkable progress of computational science. Scientists in this field show us deep insight into the truth hidden behind experimental data, and predict the features that we cannot elucidate otherwise. This conference covers a wide variety of topics from different disciplines. It is really fantastic that topics on computational theory, atomic nucleus, prediction of typhoon behavior, laser fusion, chemical reaction, and biological and artificial nanostructures will be discussed in one conference. This suggests that the approach based on computation should be an essential and core driving force for natural science and technology.
I suppose that this must be true for social science, too. Therefore the role of this conference and peoples expectation for the progress of this field must be enormous. In this sense, we have to recall Dr. Noyori's great effort. I believe that his foresight and leadership have realized the setting of the K computer. Without his strong faith, the construction of the K computer would have ended in an illusion. I hope this conference will send the strong message of the importance of powerful computer infrastructure to the public.
Finally, we wish to earnestly thank to the member of the International Advisory Board and all members of the local organizing committee for the preparations of this conference.
We hope that this conference will be successful and that computational physics will make brilliant progress from now on.
I am a citizen of Kobe. As one of citizens of Kobe, I am very happy if you enjoy your stay in port city Kobe.
Thank you very much for your attention.

Greetings on behalf of the Japanese ministry, MEXT Takahiro Hayashi
Director, Office for the Promotion of Computing Science I'd like to say a few words to congratulate the success of CCP2012 conference. I am very pleased to learn that a lot of researchers came together from more than 40 countries and regions, which, I believe, makes this conference truly international. Then, I'd like to express my appreciation to the chair-person, Prof. Takabe of Osaka University and other supporting committee members for their substantial efforts to hold this conference here in Kobe in such a successful way.
The reason why this conference is held here is K computer, that is located at the nearby RIKEN Institute and I know you are invited to the laboratory tours to see K computer during this conference.
As many of you know, K computer has started its full service since last month for academia and industrial uses. Although the first prize of TOP500 was taken over by Sequoia of LLNL, K computer is still the most powerful computer opened to the public and is now ready for production runs to produce innovative new findings which are obtained by only K computer. This is our primary goal and I believe you will find some of those preliminary results at this meeting.
Today, the computational science is becoming a powerful tool for various research areas, and I believe national competitiveness in both academia and industries of the nations depends on the performances of supercomputers they have. In US, Europe, China, Russia, India and other countries as well as in Japan, the computational science is being recognized to be one of the most important strategic technologies for keeping the competitiveness up. And thus, a lot of countries including Japan have been promoting the computational science intensively world wide.
In order to develop such computational sciences, not only hardware developments but also application promotions are important. Such promotion programs, for example, INCITE of US and PRACE of Europe, have been conducted under the governmental supports. Of course, we have also similar one that 50 % of the K computer resources are delivered to in the fields of Life Science, Material, Prediction and Protection of Disaster, Industrial Applications and Astrophysics.
As I mentioned before, the computational science is a powerful tool for various research areas. This means researchers in various areas could interact with each other through the computational science. Therefore, I believe, the computational science has a possibility to be an engine which promotes a fusion among different research areas and then creates a new science. This is another important role of it. In that sense, the role of this conference is very significant.
Finally, I want to emphasize the following. By keeping close collaborations with US, Europe and other countries, we are anxious to continue our activities for making computational science more useful and more productive than ever. As the result, the computational science will become an indispensable tool in daily R&D activities of academia and manufacturing. And, I anticipate IUPAP C20 and CCP will play an important role at the center of it.
K is opened to international researchers through the peer review system. I hope K will play a significant role to promote international collaborations.

Conference organization
The Conference on Computational Physics (CCP) is organized annually under the auspices of the Commission 20 of the IUPAP (International Union of Pure and Applied Physics).

Main purpose of CCP2012
This 24th Conference on Computational Physics aims at stimulating interdisciplinary discussion and collaboration by putting together researchers interested in various fields of computational science, with focus on pure and applied Physics, Chemistry, Biology, Engineering, Climate, Weather, Earth Science and so on.

Distinctive features
1. Broad range of topics. 2. Thirteen plenary talks with comprehensive reviews from theoretical physics to industrial application. 3. Half of the parallel session organized on the basis of numerical methods and the other half about special topics deemed of particular importance. 4. Speakers are invited to present: i) a comprehensive overview of their research field, ii) the reasons why the selected numerical methods are useful or necessary for their computation, iii) numerical scheme and results, and iv) future prospects.

CCP2012 is co-organized by:
Osaka University Kyoto University Kobe University University of Hyogo The Japan Physical Society (JPS) The Japan Society of Applied Physics (JSAP) It is also endorsed by:

Guidelines for presenters and session chairpersons
We organized parallel sessions on the basis of numerical methods while including very different topics from fundamental physics to industrial applications. In order for the audience to be able to understand the presentations and join the discussion, each presenter (including plenary speakers) is warmly invited to pay attention to the following points: 1. Explain the background and motivation of your research with easy words at first. Avoid using jargon. Assume the audience has knowledge at the level of an undergraduate.
2. Show the basic equations you are going to solve numerically and show them in a form as simple as possible.
3. Explain why you use your specific numerical method and what the unique and challenging points of that numerical scheme are.
4. Describe what the scientific product and result of your simulation is.

Explain how to improve the present numerical methods. Then show what original results you expect with such improved or new numerical methods.
The chairperson of each session is asked to stimulate discussion, also by giving ideas on how to help improve the speaker's computations.
We hope that in this conference you will enjoy interdisciplinary discussion on forefront research and that new collaborations will start through such discussions between scientists in different fields.

Panel discussion
On Thursday 18 th between 11:00 and 12:30 we organized a panel discussion on the subject:

"Will computational science be able to provide answers to important problems of human society?"
The panel started with a plenary talk (30 minutes) by a journalist, Ms Atsuko Tsuji of the Asahi Shimbun. The remaining time was left for discussion. Simultaneous English-Japanese translation will be available. Schedule of the opening ceremony October 15 (9:00-9:45)

Hideaki Takabe, Chair of CCP2012
Greeting on behalf of co-organizing academic societies:

Shoji Nagamiya, President of AAPPS and ex-President of JPS
Greeting on behalf of the co-organizing four universities:

Saburo Aimoto, vice-President of Osaka University
Greeting on behalf of our ministry, MEXT: Tarek M.

The American University in Cairo
Egypt Conformational analysis investigation into the influence of nano-porosity of ultra-permeable ultra-selective polyimides on its diffusivity as potential membranes for use in the "green" separation of natural gases