¡Development of Efficient Molecular Design Integrated System of Functional
Polymers by Elongation Method |
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Yuriko Aoki (Professor, Kyushu University)
The conventional quantum chemical approach based on the molecular orbital
method is difficult to apply to large systems like biopolymers, etc., though
it is useful for small molecules. We are developing the Elongation method
that makes us possible to obtain the electronic states of large aperiodic
polymers, treating only a few units at a time of the total system. This
study develops the construction of molecular design integrated system of
functional polymers and the relation software by combining the quantum-chemical
method for obtaining physical properties with the efficient Elongation
method. This software becomes an assistance of the molecular design of
functional polymers, and drastic cost reduction of materials synthesis
can be expected. |
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¡Large Scale Computation for Correlated Electron Systems |
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Masatoshi Imada (Professor, The University of Tokyo)
Efficient algorithms for accurate computation of correlated electron systems
are desired from various fields of materials research and applications.
This is because many-body electrons in matter play crucial roles in determining
the material properties. In this project, a new hybrid algorithm is developed
by taking the path integral renormalization group method as a core and
by combining with large scale computation algorithm from first principles.
The algorithm will be applied to correlated electron systems such as transition
metal compounds. This algorithm will enable us to simulate strongly correlated
electron systems from the first principles approach with accurate enough
treatment of the Coulomb interaction and its fluctuation effects. |
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¡Development of the Program Package for the Relativistic Molecular Theory |
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Takahito Nakajima (Associate Professor, The University of Tokyo)
Nowadays, scientists treat the materials including a wide variety of atoms,
such as superconductors and semiconductors. The object of this proposal
is to construct the new accurate theoretical chemical approach that is
able to treat truly large molecular systems with the relativistic molecular
theory. The next generation of the molecular orbital theory will be developed,
and its program will also be published under the open source concept. Compared
with the conventional theories or programs, the accuracy of calculation
will be improved by 100 or more times in this study. |
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¡The Formation of Foundation for Practical Use by an Innovation of Singular
Value Decomposition Algorithm |
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Yoshimasa Nakamura (Professor, Kyoto University)
Singular value computation (SVC) or singular value decomposition (SVD)
of matrices is an important operation in numerical linear algebra. In this
project we propose a new SVC-SVD algorithm named an integrable algorithm
which is faster and has a higher accuracy than known ones, and then we
design a standard package. Singular values of a matrix having one million
entries are computed in a computational complexity about 60 percent less
that the known standard method. It is expected to apply this new algorithm
to a wide area in simulation technology. |
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¡Fluid-structure Interaction Resonance Phenomenon Inverse Analysis for
Micro Fluid Device Development |
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Junichi@Matsumoto (Research Staff, National Institute of Advanced Industrial Science and
Technology)
As for a micro fluid device the application to medical treatment and the information industry is expected.
This research does the resonance control analysis that perceives to the resonance phenomenon of the fluid-structure interaction problem and
moves the solid (the wall) with the actuator resource of a small displacement by well utilizing resonance and make it possible to move the fluid largely
and inspect the efficacy with the large-scale parallel three-dimensional analysis.
The result of this research is scheduled to disclose as the analysis program and contribute to the commercialization of a near future micro fluid device. |
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¡Distributed Optimization Simulation for Discrete-Continuous Systems |
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Kazuo Murota (Professor, The University of Tokyo)
Optimization simulation of large distributed systems are getting more important@than
before. This project focuses on large discrete-continuous distributed systems@that
consist of noncooperative independent subsystems. In particular, it is
assumed@that the entire mathematical model is not precisely known. The
objective of this@project is to develop optimization algorithms that can
be used for simulation of such distributed systems. |
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¡Hybrid Molecular Dynamics Simulations for Soft Matters |
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Ryoichi Yamamoto (Associate Professor, Kyoto University)
Soft matters, such as colloidal dispersions or emulsions, are important
industrially and technologically. It is, however, very difficult to predict
physical properties of the soft matters, since they are usually composed
of hierarchical meso-scale units. Neither theoretical approaches nor even
computer simulations to those matters have been successful, compared with
simpler matters, due to the nature of complexity involved. The purpose
of this project is to develop a useful computational method gHybrid Molecular
Dynamics Simulationh by using a hybrid description, where large/slow degrees
of freedom are modeled as particles but small/fast ones are modeled as
fields. It can definitely help to understand the nature of interesting
phenomena observed in various soft matters. |
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¡Development of a Biology-Inspired Dynamic Flying Simulator |
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Hao Liu (Professor, Chiba University)
Till now robotic flapper is responsible for study of insect flapping wing
mechanisms as in hovering flight but quick-turn like freely flapping flight
keeps unknown. In this project we aim at establishing a biology-inspired
dynamic flying simulator, which is capable to mimic the free flights involving
hovering, forward flight and quick-turn on a basis of realistically modeling
of geometry and kinematics and accurately modeling of dynamics. It is expected
that the developed simulator would provide also novel theories and technical
innovations for research and development in the Micro Air Vehicles (MAVs). |
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