Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry
Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry
复制标题
组合计算化学紧结合化学反应动力学模拟器的开发
DOI：
10.1016/s0169-4332(03)00912-7
复制
发表时间：
2004
影响因子：
6.7
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
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作者：
M. Kubo;M. Ando;Satoshi Sakahara;Changho Jung;Kotaro Seki;Tomonori Kusagaya;A. Endou;S. Takami;A. Imamura;A. Miyamoto
最近，我们提出了一个新的概念，称为“组合计算化学”，以实现理论，高通量筛选催化剂和材料。我们已经应用我们的组合，计算化学的方法，主要是基于静态第一性原理计算，各种催化剂和材料系统和它的适用性的催化剂和材料的设计得到了有力的证实。为了实现更有效、更高效的组合化学、计算化学筛选，基于量子化学、分子动力学方法的高速化学反应动力学模拟器是必不可少的。然而，据我们所知，没有化学反应动力学模拟器，其具有足够的高速能力来进行高通量筛选。在本研究中，我们已经成功地在我们原来的，紧束缚，量子化学，分子动力学方法的基础上，这是超过5000倍的速度比常规的第一性原理，分子动力学方法的化学反应动力学模拟器的发展。此外，它的适用性和有效性的甲醇合成反应温度下的动力学的原子澄清。
Recently, we have proposed a new concept called “combinatorial computational chemistry” to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated.
A.Yamada：“Si(111) 表面氧化过程中解吸 SiO2 分子的紧密结合分子动力学模拟”Jpn.J.Appl.Phys.in press。
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