| Project/Area Number |
21700008
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Fundamental theory of informatics
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| Research Institution | Tokyo Institute of Technology |
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Principal Investigator |
FUKUDA Mituhiro 東京工業大学, 大学院・情報理工学研究科, 准教授 (80334548)
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| Project Period (FY) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2011: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2010: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Keywords | 情報数理 / 量子化学 / 電子構造計算 / 縮約密度行列法 / 半正定値計画問題 / 主双対内点法 / 大規模最適化問題 / 加速勾配法 / 凸計画問題 / 並列計算 / 1次法 / 最適化 / 凸最適化問題 / 縮約密度行列 / 数理計画法 |
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| Research Abstract |
One of the most basic problems in quantum chemistry is the electronic structure calculation problem. Using the reduced-density-matrix method, we can obtain an approximate solution solving a convex problem called semidefinite programming problem. This approach is known to be very attractive both in theoretical and numerical aspects. However, its computational time is extremely slow compared to the usual methods and it cannot be used to large-scale problems. We succeed to solve the large-scale semidefinite programming problem with high accuracy using a parallel primal-dual interior-point method. This problem is considered one of the largest semidefinite programming problems solved so far.
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