ISSP-CMSI international workshop/symposium on

MAterial Simulation in Petaflops era (MASP2012)

Workshop: June 25th -July 1st and July 3rd-11th, 2012
Symposium: July 2nd, 12th, and 13th, 2012

Welcome

Dear audience of MASP2012. Welcome to the workshop part of MASP2012. Here we provide you with 25 lectures on the most advanced first-principles calculation of materials. Most of the lectures (23 of them) will consist of the introductory part to guide younger audience (such as PHD students or younger PDs) to the frontier of the research and the main part to show the most recent topics. Two of the lectures will concentrate only on the research. The workshop will start at June 25th June and continue until July 11th, which is succeeded by the symposium to be held on July 12th to 13th.

FIRST WEEK

The first week will focus on basic electronic structure theories.

Through first three lectures we will study accurate electronic structure calculations. The first theory shown by Prof. Takada is based on the self-consistent many-body perturbation theory of Hedin and Lundquist, where the vertex-correction term is approximated so as to be accessible to numerical works. The second lecturer Prof. Hasegawa will introduce the Configuration Interaction (CI), which is one of the most versatile approaches to limited number of interacting fermions, and possibly other quantum chemical theories as well. We may expect to hear about applications of CI to excited states and their dynamics. The third lecturer Prof. Mitas will introduce the Quantum Monte Carlo (QMC) theory on materials, which can provide the most accurate energy of atoms, molecules, and solids not only for the ground state but also for several excited states. We may expect to hear about recent applications as well as basic theory.

On Wednesday, we will move on to the dynamics of electrons by using the Time-Dependent Density Functional Theory (TD-DFT). Prof. Gross is famous for his development of TD-DFT and for various applications to electron dynamics. We may expect recent activities followed by introduction to TD-DFT. Prof. Yabana will show you application of TD-DFT to molecules and crystalline solids. We may also expect a multi-scale simulation method developed by him and coworkers.

On Thursday, we will focus on the first-principles calculation of the superconductivity. Prof. Takada and Prof. Gross will show you how to attack the problem of superconductivity of real materials.

On Friday, we will come back to the problem of the excited state of electrons. Here we will study many-body perturbation approach to the excited states, and possibly the problem of the electron-phonon interaction as well. Prof. Marini and Prof. Rohlfing will show you basic theories and applications, and possibly we can expect to hear about parallel computation as well.

SECOND WEEK

In the second week, focus is put on different subjects.

On Tuesday, we study accurate description of the weak interaction within DFT, for which progress was made in the last decade. Prof. von Lilienfed and Prof. Dobson will guide you to the formulation and applications to the dispersion force, or the van der Walls interaction. After these two lectures we will further discuss this subject informally.

On July 4th to July 5th and on July 10th, we will study the interface problem. Today the solid/liquid interface is the topical issue in the context of the renewable energy problem, such as in fuel cells, batteries, and solar cells. The energy conversion most efficiently occurs at the interface.

On Wednesday and Thursday, four lecturers, Dr. Otani, Dr. Ogitsu, Dr. Tateyama, and Prof. Sprik, will introduce a method of simulating the interface and applications to the electrodes based on the first-principles molecular dynamics simulation. Prof. Koper, who is an expert of theory and experiment on electrochemistry, will show you on Wednesday afternoon recent researches on the interface from a different point of view.

On Friday (July 6th) and on Monday of the next week (July 9th), we will study transport of the heat and the electrons, respectively. The theory of thermal transport has advanced greatly because of the development of the Keldysh scheme and the large-scale simulation. The lecturers, Dr. Shiomi and Dr. Yamamoto (July 6th), and Dr. Nakamura (July 9th), will introduce the formulation and show recent activities. On Monday (9th), Prof. Di Ventra will introduce his DFT approach to open systems and various applications to electron transport in nanoscale material. We may also expect other recent topics as well.

THIRD WEEK

Having explained the two of the Monday session just above, let us focus on the rest lectures. Here we study on the interface again.

On Monday afternoon, Prof. VandeVondele will present recent activity on the Car-Parrinello simulation on the solar cell.

On Tuesday, we will focus rather on the solid side of the interface. The lectures, Dr. Björketun and Dr. Jinnouch, developed an effective theoretical approach and successfully related the surface property with the electrocatalytic property. We can expect introduction to the theory and practical applications.

On Wednesday (July 11th), we will study massively parallelized codes on first-principles calculation. Prof. Gygi will show you Qbox, a Car-Parrinello code awarded the 2006 ACM/IEEE Gordon Bell Prize for Peak Performance. Prof. Ozaki will show you Open-MX, an LCAO code for large-scale systems such as nano and bio.

 

I am looking forward to seeing you at the workshop. I believe this is a good opportunity to be stimulated by word-class researchers without going out of Japan. I also believe that younger students and PDs are eager to show their research to the lecturers. Please do not hesitate to do that. I am willing to arrange an ad hoc informal meeting.

Osamu Sugino (Chair)