Development of large-scale quantum chemical molecular dynamics simulator and its application to PDP materials

被引：0

作者：

Endou, A. ^{[1
]}

Serizawa, K. ^{[1
]}

Ogiya, K. ^{[1
]}

Onuma, H. ^{[1
]}

Onodera, T. ^{[1
]}

Lv, C. ^{[1
]}

Kikuchi, H. ^{[1
]}

Suzuki, A. ^{[1
]}

Tsuboi, H. ^{[1
]}

Koyama, M. ^{[1
]}

Hatakeyama, N. ^{[1
]}

Takaba, H. ^{[1
]}

Kubo, M. ^{[1
]}

Del Carpio, C. A. ^{[1
]}

Kajiyama, H. ^{[2
]}

Shinoda, T. ^{[2
]}

Miyamoto, A. ^{[1
]}

机构：

[1] Tohoku Univ, Aoba Ku, 6-6-11-1302 Aoba Yama, Sendai, Miyagi 9808579, Japan

[2] Hiroshima Univ, Higashihiroshima 7398530, Japan

来源：

IDW '07: PROCEEDINGS OF THE 14TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3 | 2007年

关键词：

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

We have developed a new tight-binding quantum chemical molecular dynamics code, 'New-Colors', based on tight-binding quantum chemical molecular dynamics code, 'Colors'. We demonstrated that New-Colors code was successfully accelerated by the comparison of computation time. This program is expected to be effective in performing large-scale quantum chemical molecular dynamics simulations.

引用

页码：177 / +

页数：2

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