Fujitsu Supercomputer Achieves World Record in Computational Quantum Chemistry

A team of researchers from Chuo University of Japan, Kyoto University, Tokyo Institute of Technology and Japan's Institute of Physical and Chemical Research (known as Riken) employed the T2K Open Supercomputer - which was delivered by Fujitsu Ltd to Kyoto University's Academic Center for Computing and Media Studies - to successfully compute with high precision, as a world first, an optimization problem to reveal the molecular behavior of ethane (CH3), ammonia (NH3) and oxygen (O2).

This accomplishment paves the way for computing the behavior of complicated molecules that cannot be seen by the human eye, by enabling researchers to gain a greater understanding of the behavior of water molecules, the properties of proteins, photosynthesis, and the mechanisms of superconductivity would also contribute to the development of new medicines and new materials. Furthermore, a wide range of potential applications is expected to emerge from this research, not only in the fields of physics and chemistry, but also in engineering and social sciences areas such as natural sciences, control design and signal/image processing.

Supercomputers are computers capable of quickly performing large-scale and advanced computations that are difficult to solve using average computers. Supercomputers have received a great deal of attention as a tool for solving important issues facing human society, such as environmental problems and challenges in the medical and manufacturing fields.

One reason why supercomputers have become so important is attributable to their role in computer simulations. Computer simulations, which use computers to compute and reproduce various phenomena, have been called the "third pillar of science" alongside theory and experimentation. Computer simulation is becoming an indispensable tool in all fields of research and development, from basic research to manufacturing.

The T2K Open Supercomputer, which was delivered by Fujitsu to Kyoto University's Academic Center for Computing and Media Studies, is a computer equipped for handling large-scale advanced scientific computation.

Background
Many of the physical and chemical phenomena surrounding us today are governed by an equation called the Schrodinger equation. By being able to solve the Schrodinger equation, one is able to determine the state and energy of atoms and molecules, thereby allowing for an understanding of various phenomena.

For example, the Schrodinger equation enables scientists to determine how carbon dioxide (CO₂) is transformed into oxygen (O₂), what happens when two forms of matter are mixed, and how to formulate effective medicines. Through the computation of the Schrodinger equation, it is possible to explain the mechanisms of such chemical phenomena without the need for experimentation.

In reality, however, if the Schrodinger equation is precisely applied, it can become extremely complex and can turn into an enormous equation that holds little hope of being computable. Thus far, the equation has only been employed in cases where it can be relatively easily computed.

In 2001, Maho Nakata of Kyoto University (presently a researcher at Riken) and Professor Hiroshi Nakatsuji (presently of the Quantum Chemistry Research Institute) proposed a computational method for solving the optimization problem of the direct variational calculation of reduced density matrices, instead of solving the massive Schrodinger equation.

This computational method involved the use of an optimization problem computational technique called Semidefinite Programming (SDP). However, the results were limited to small atoms and molecules, and faster computation of SDP became the key to performing computations for larger molecules with complicated behavior in a short amount of time.

The research team from Chuo University, led by Professor Katsuki Fujisawa, developed the SDPARA software package, based on an advanced optimization algorithm, as a high-speed SDP computational method. By running large-scale tests of SDPARA on the T2K Open Supercomputer, the team was successfully able for the first time ever to precisely compute the behavior of ethane (CH₃), ammonia (NH₃) and oxygen (O₂).

Fujitsu

Chuo University


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