A major motivation to invent electronic computers was the application to simulations for science and engineering. It is difficult to apply basic theories to real applications by hand calculations.

With the progress of simulations for science and engineering both in system size and accuracy, computational science which advances science with computing has developed in various research fields such as physics, chemistry, and biology, etc.

However, because nowadays computer systems become very complex, especially in parallelization, since the limitation of semiconductor technology is coming up to the surface, computational science can not stay as a mere recipient of computers but have to cooperate with computer science currently as they were in the beggining.

In computational science, Yoshimoto is specialized in first principles electronic structure calculations which simulate accurately the quantum mechanics of electrons which governs the properties of materials such as semiconductor, metal, dielectrics, and magnets, etc. In addition, he has been involved in computer science by developing and opening to the public a first principles electronic structure calculation program package xTAPP and got engaged in management and planning of a super computer system nearly ten years.

The laboratory aims at educations and researches which contribute the interplay between computational science and computer science.