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—Development and Applications of Quantum Mechanical MD Simulations in Material and Device Physics—

Standard First Principles Molecular Dynamics Simulation can treat systems of several hundreds of atoms at most, whose size is certainly too small for achieving theoretical analysis and material design of 100 nm scale systems required in industry. New algorithm for computational simulation is very desirable for research and development of novel nano-devices, processes and material design.

ELSES (Extra Large Scale Electronic Structure Calculation) is the quantum mechanical molecular dynamics simulation method based on the novel algorithm developed in FUJIWARA Laboratory in the University of Tokyo, supported by CREST(Core Research for Evolutional Science and Technology) Project of JST (Japan Science and Technology Agency) 'Novel Methodology of Electronic Structure Calculations by Combining Several Different Aspects'. In this calculation scheme, the essential part of computational load (CPU time and memory size) is proportional to the system size (the number of atoms).

This method enables us to achieve MD simulations with electronic and atomistic structural changes in extra-large scale systems of 100 nm size, and possibly in process of　nano-devices required in industries. However, at the present stage, ELSES needs further effort of development for large varieties of chemical elements and compounds, and the usability of the software, and also experience of applications to variety of conditions such as surfaces, interfaces, defects, liquids and also metallic systems.

ELSES Consortium (Representative; Prof. Takeo FUJIWARA) is managed, based on UCR (University Corporate Relations) scheme of the University of Tokyo (Division of University Corporate Relations) and is organized by members from Universities, Industries, and National Research Laboratories, not only in Japan. The purposes of the Consortium are to advance, develop, verify and spread ELSES (Extra Large Scale Electronic Structure Calculation) as a fundamental research and development technique in the nanotechnology and materials fields.

The Consortium shall engage in the following activities:

• 1. Development of ELSES program package
• 2. Activities to spread ELSES
• 3. Functions development to improve ELSES
• 4. Meetings to exchange information on technologies related to ELSES
• 5. Distribution of ELSES program package to Members

We are welcoming you to join in ELSES Consortium and to share the purposes of the Consortium: Advancement, development, verification and spread of ELSES as a fundamental research and development technique in the fields of nanotechnology and materials.

Contact :
Prof. Takeo Fujiwara, Center for Research and Development of Higher Education, The University of Tokyo, Japan.
fujiwara(@)coral.t.u-tokyo.ac.jp

One who would like to join and use the ELSES Program should an e-mail to prof. T.Fujiwara above and the application form.

• * Articles of association of ELSES Consortium and Application form (zip)
• * ELSES Consortium brochure (PDF) 1MB

We will issue the account number to a member of ELSES Consortium necessary to download the program.

 

[1]

JST-CREST project"Novel Methodology of Electronic Structure Calculations by Combining Several Different Aspects"
Project Leader : Takeo Fujiwara (Professor, The University of Tokyo)

[2]

Fujiwara Laboratory (The University of Tokyo)