2016 Fiscal Year Annual Research Report
Advancing Quantum Chemistry for Accurate and Rapid Computation of Broad Range of Chemical Systems
| Project/Area Number |
16H07074
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| Research Institution | Nagasaki University |
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Principal Investigator |
チェン バン 長崎大学, 工学研究科, 助教 (90786162)
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| Project Period (FY) |
2016-08-26 – 2018-03-31
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| Keywords | Computational chemistry / Quantum chemistry / Wavefunction method / DFT / Physical chemistry / Carbon nanochemistry |
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| Outline of Annual Research Achievements |
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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| Current Status of Research Progress |
Current Status of Research Progress
1: Research has progressed more than it was originally planned.
Reason
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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| Strategy for Future Research Activity |
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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Research Products
(7 results)
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[Journal Article] Hydrogen-Adduction to Open-Shell Graphene Fragments: Spectroscopy, Thermochemistry and Astrochemistry.2017
Author(s)
O'Connor, G. D.; Chan, B.; Sanelli, J. A.; Cergol, K. M.; Dryza, V.; Payne, R. J.; Bieske, E. J.; Radom, L.; Schmidt, T. W.
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Journal Title
Chem. Sci.
Volume: 8
Pages: 1186-1194
DOI
Peer Reviewed / Int'l Joint Research
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