| Presentation | 2003/10/14 Development of Accelerated Quantum Chemical Molecular Dynamics Method for the Dynamics Calculations under the Electric Fields and Its Application Momoji KUBO, Naoyuki ISODA, Katusmi SASATA, Hitoshi KUROKAWA, akira EONDOU, Akira IMAMURA, Akira MIYAMOTO, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | We have already succeeded in the development of an accelerated quantum chemical molecular dynamics program based on our original tight-binding theory. It realizes 5000 times acceleration compared to regular first-principles molecular dynamics method. In the present study, we modified the above program in order to simulate the dynamics under the electric field condition. Moreover, we applied it to the design of MgO protecting layer for plasma display and succeeded in predicting new MgO protecting layer structure, which has high tolerance to electric fields. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | Accelerated quantum chemical molecular dynamics, tight-binding / electric field / plasma display |
| Paper # | SDM2003-176 |
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| Conference Information | |
| Committee | SDM |
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| Conference Date | 2003/10/14(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
| Topics (in English) | |
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| Paper Information | |
| Registration To | Silicon Device and Materials (SDM) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Development of Accelerated Quantum Chemical Molecular Dynamics Method for the Dynamics Calculations under the Electric Fields and Its Application |
| Sub Title (in English) | |
| Keyword(1) | Accelerated quantum chemical molecular dynamics, tight-binding |
| Keyword(2) | electric field |
| Keyword(3) | plasma display |
| 1st Author's Name | Momoji KUBO |
| 1st Author's Affiliation | Graduate School of Engineering, Tohoku University() |
| 2nd Author's Name | Naoyuki ISODA |
| 2nd Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 3rd Author's Name | Katusmi SASATA |
| 3rd Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 4th Author's Name | Hitoshi KUROKAWA |
| 4th Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 5th Author's Name | akira EONDOU |
| 5th Author's Affiliation | Graduate School of Engineering |
| 6th Author's Name | Akira IMAMURA |
| 6th Author's Affiliation | Faculty of Engineering, Hiroshima Kokusai Gakuin University |
| 7th Author's Name | Akira MIYAMOTO |
| 7th Author's Affiliation | Graduate School of Engineering, Tohoku University : New Industry Creation Hatchery Center |
| Date | 2003/10/14 |
| Paper # | SDM2003-176 |
| Volume (vol) | vol.103 |
| Number (no) | 374 |
| Page | pp.pp.- |
| #Pages | 2 |
| Date of Issue | |