2010 Fiscal Year Final Research Report
First-principles molecular dynamics study based on Gaussian & Fourier Transform (GFT)
| Project/Area Number |
21850002
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Tohoku University |
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Principal Investigator |
SHIMAZAKI Tomomi Tohoku University, 大学院・工学研究科, 助教 (40551544)
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| Project Period (FY) |
2009 – 2010
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| Keywords | 物理化学 / 量子化学 / 第一原理 / ab-initio / 凝集系 |
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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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