| 研究実績の概要 |
Computational quantum chemistry has revolutionized chemical research by utilizing fundamental laws of physics to predict a vast range of chemical properties. It can be used to investigate sizable molecular systems such as proteins and carbon nanotubes. In these cases, however, the best choice of method and their uncertainty are unclear. Although methods with acceptable chemical accuracy already exist, they are computationally very demanding and their use is out of reach for most chemical applications.
To further advance computational quantum chemistry, a key scientific problem that this project addresses is how the underlying physics connects with the performance in practical applications. This is important because many existing methods were devised in an ad hoc manner. Although they are successful in many cases, they do not have extensive robustness and sometimes show large errors. On the other hand, brute-force usage of highly-accurate methodologies without taking advantage of the fundamentals will lead to wasteful use of computational resources.
In this project, we thoroughly inspect the underpinning physics of quantum chemistry for the development of markedly more reliable and yet efficient methods. In addition, while rigorous physical derivation is important, comprehensive testing also cannot be overlooked or else the resulting methods would be sub-optimal. By combining fundamental physics and thorough assessment, we are devising a range of cutting-edge computational chemistry procedures that are accurate, efficient and robust.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
1: 当初の計画以上に進展している
理由
This project has produced five publications in FY2016 (since its inception in September 2016). Approximately half of these publications are directly related to the core objectives of the proposed research, with more accurate and computationally efficient quantum chemistry procedures being developed. Other publications are a result of collaborations associated with this project. These include applications of computational chemistry to physical, biophysical and bioorganic chemistry. The results are presented in two international conferences. As a result of interactions through conference attendance, The project not only progressed as anticipated, but also led to new international collaborations and additional directions for further investigations.
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| 今後の研究の推進方策 |
As detailed in the proposal, we will carry out continual development of quantum chemistry methods, including both high-level wavefunction protocols and economical DFT procedures. The identification of aspects that are critical to the accuracy and efficiency of quantum chemistry protocols will lead to the development of even more advanced methods. These will be applied to not only to areas in which existing collaborations have been established, but also those initiated recently. New directions include applications of high-level methods to other types of carbon nanomaterials besides fullerenes, and the use of efficient DFT procedures to the modeling of dynamics behavior of bulk solid-state as well as liquid-phase systems.
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