| Budget Amount *help |
¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000)
Fiscal Year 2016: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2015: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2014: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
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| Outline of Final Research Achievements |
First-principles electronic state calculation based on based on the density functional theory is a powerful tool for computing the electronic states and energies of materials with high accuracy. Since the computational cost usually increases in proportion to the cube of the number of atoms N, a divide and conquer method has been developed in which the system is divided into small subsystems (fragments) to reduce the cost to the first power of N. However, Since the electronic state spread to the system and its energy spectrum cannot be calculated, the range of use has been limited.
Therefore, we developed a method to compose the Hamiltonian of the whole system by using the wavefunctions and energy spectra of the fragments calculated by the divide and conquer method. As a result, it became possible to calculate the electronic energy spectrum of the whole system at a high speed and in a simple manner.
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