Narrow Results

It is well aware that mankind is now facing critical issues of global warming and shortage of energy resources, which will become apparent in the near future. It would be only a solution to overcome these catastrophes to learn detailed mechanisms of sophisticated and efficient phenomena in the nature like photosynthesis and then to apply their principles to productions for social activities and to reduction of energy consumption in human life.

Here, photosynthesis is chosen as an example to investigate such sophisticated phenomena, since photosynthesis has been well studied with both experimental and theoretical approaches for a long time. Especially, charge transfer in photosynthetic reaction center initiated by absorbed solar energy is suitable to learn how efficient biological systems are. If the mechanism is understood in detail, another kind of solar battery would be invented based on its novel principles. But, although many of interesting and amazing features of the charge transfer processes have been revealed at molecular level from experimental studies especially using X-ray structure analyses, the reason for the efficient electron transfer in the photosynthetic reaction center is still kept unknown.

Since molecular simulation has reached the stage of being capable that chemical properties of ordinary but rather small molecules are predicted with enough accuracy. Thus, molecular simulation is strongly expected to be one way to study the mechanism of the charge separation in the reaction center. In the present paper, one theoretical framework for studying the charge transfer is presented and technical problems for parallel computing are briefly described.