Material design support system, and storage medium storing a computer program for designing support which the material in a stable structure and dynamic behavior of the system in a computer system is analyzed by atomic or molecular level

摘要

PROBLEM TO BE SOLVED: To efficiently provide the stable structure and dynamic action or a system (asynchronous system S2 ) including disturbance without approximation in the design of a material. SOLUTION: This material design supporting system for obtaining the stable structure and dynamic action of the asynchronous system (S2 ) is provided with a reference system S0 processing part [1-1], an asynchronous system S processing part [1-2], an inter-atom potential processing part [1-3], a reference system S calculation part [1-4], an asynchronous system S calculation part [1-5], an MM calculation part [1-6] for the analysis of the stable structure and an MD calculation part [1-7] for the analysis of the dynamic action. Then, at the time of describing the structure of the asynchronous system (S2 ) by a deviation from a reference system (S0 ) and calculating the potential energy of the asynchronous system (S2 ) and force acting on respective atoms or respective molecules by using the deviation, the calculation is performed to a prescribed range (area for considering grating mitigation) including the unit cell of the reference system (S0 ) and the disturbance of the asynchronous system (S2 ).