| Budget Amount *help |
¥1,911,000 (Direct Cost: ¥1,470,000、Indirect Cost: ¥441,000)
Fiscal Year 2010: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2009: ¥1,001,000 (Direct Cost: ¥770,000、Indirect Cost: ¥231,000)
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| Research Abstract |
In this research project, we expand the Gaussian & Fourier transform (GFT) methodology, which has been developed by the project representative, in order to execute first-principles molecular dynamics simulations, and we performed a condensed-system molecular dynamics simulation. Here, we derived an analytical expression for the GFT gradient, and implemented the theory into our simulation program based on the parallel coding techniques of OpenMP and MPI methods for cluster-type super-computers. We examine a bulk water model under the ambient conditions, and show the importance of the quantum effect on hydrogen atoms in the condensed-system through the simulation result. In addition to this, we reconsider the density functional theory (DFT) in the framework of the GFT method, and propose the screened Hartree-Fock exchange potential method. The screened Hartree-Fock exchange method can give the better electronic structure description compared with the local density approximation (LDA) and the generalized gradient approximation (GGA), and proposed an novel physical and chemical interpretation for the hybrid-DFT method which will be useful for the DFT community.
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