| Budget Amount *help |
¥19,760,000 (Direct Cost: ¥15,200,000、Indirect Cost: ¥4,560,000)
Fiscal Year 2014: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2013: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2012: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2011: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
|
|---|
| Outline of Final Research Achievements |
Woking equations and optimized code for higher order coupled cluster methods are automatically generated using the strings representations of diagrams. We also developed 4-component relativistic MP2-F12 and novel MP3-F12 based on an extended rational generator. In order to apply the F12 methods to large molecules, we performed massively parallel implementations exploiting molecular numerical integrations, and the code is extended to the second order Dyson-F12 and restrained denominator (RD) MP2-F12 for accurate ionization and interaction energies of nano-molecules. We also developed the model space quantum Monte Carlo method for arbitrary electronic excited states.
|
