| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Outline of Final Research Achievements |
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method exactly describes multielectron dynamics in atoms and molecules. However, the computational cost of MCTDHF method scales exponentially with respect to the number of electrons N, hampering applications to large-scale systems. To solve this problem we have developed the TD-CASSCF method in the previous work. This work further introduces the TD-ORMAS method which can flexibly control the cost/accuracy balance, enabling accurate simulations of multielectron systems which were previously inaccessible. We also developed efficient program code for three-dimensional first-principle Hamiltonian, and succeeded in the accurate calculation of high harmonic spectra of He, Be, Ne atoms and water molecules for the first time.
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