SIMULATION DEVICE, SIMULATION METHOD, RECORDING MEDIUM STORING SIMULATION PROGRAM, AND MANUFACTURE OF SOLID- STATE ELECTRONIC DEVICE

摘要

PROBLEM TO BE SOLVED: To efficiently simulate the structure of a solid material having a size between an atomic scale and a meso-scopic scale with high accuracy in a short time. SOLUTION: A simulation device is provided with an intermediate hierarchical simulator 20 composed of a dividing section 21 which divides a whole system into partial systems, a partial-system pressure calculating section 22 which calculates the pressure of each partial system, and a second derivative calculating section 23 which calculates the second derivative of the total energy with respect to the atomic position of each partial system. The device is also provided with a lattice vibration calculating section 24 which calculates the frequency of vibrations by connecting the second derivatives of the total energy of each partial system. This simulator can simulate with high accuracy the mode of vibration of systems within the range between several tens of atoms to a nano-scale region which is performed in first principle calculation.