| 摘要 |
PROBLEM TO BE SOLVED: To reproduce the calculation results based on first principle calculation by TB method using a smaller number of TB parameters, and to ensure the transferability of the TB parameters used.SOLUTION: A tight-binding (TB) parameter determination device includes TB calculation means 2 for calculating the band structure and total energy of a solid body by a tight-binding (TB) method, first parameter determination means 3 for determining the first parameters included in the TB method, so that the band structure by the TB calculation means reproduces the band structure by the first principal calculation, for a solid body having a first structure, and second parameter determination means 4 for determining the second parameters included in the TB method, so that the band structure calculated by the TB calculation means reproduces the band structure by the first principal calculation by using the first parameters thus determined, for a solid body having a second structure.SELECTED DRAWING: Figure 1 |
