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Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

机译：用于组合计算化学的紧密结合，化学反应动力学模拟器的开发

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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.
机译：最近，我们提出了一个称为“组合计算化学”的新概念，以实现对催化剂和材料的理论，高通量筛选。我们已经将我们的组合，计算化学方法（主要基于静态第一性原理计算）应用于各种催化剂和材料系统，并强烈确认了其在催化剂和材料设计中的适用性。为了实现更有效的组合计算化学筛选，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。但是，据我们所知，没有化学反应动力学模拟器，该模拟器具有足够的高速能力来执行高通量筛选。在本研究中，我们已经成功开发了基于我们原始的，紧密结合的，量子化学的，分子动力学方法的化学反应动力学模拟器，其速度比常规第一原理快5000倍以上，分子动力学方法。此外，还证明了其在反应温度下对甲醇合成动力学的原子澄清的适用性和有效性。

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