Ab initio derivation of effective low-energy model for real materials
| Project/Area Number |
22740215
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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 |
Condensed matter physics II
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| Research Institution | Kyushu Institute of Technology (2012)
The University of Tokyo (2010-2011) |
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Principal Investigator |
NAKAMURA Kazuma 九州工業大学, 大学院・工学研究院, 准教授 (60525236)
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2012: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2011: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2010: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Keywords | 第一原理計算 / 強相関電子系 / 有効模型 / 物性物理 / 物性理論 / 第一原理有効模型 / 低エネルギー有効模型 / 制限乱雑位相近似 / 最局在ワニエ関数 / 大規模並列化 |
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| Research Abstract |
We developed an ab initio downfolding method to derive effective low-energy models for real strongly correlated materials. To treat large system, we performed a massively parallelization for random -phase-approximation and GW-self-energy codes in the downfolding scheme. We applied this method to derivation for transition-metal compound, organic compound, alkali-cluster-loaded-zeolite, fluerlen, to study low-energy properties. We checked reliability and usefulness of our method by solving the derived model with high-accurate low-energy solver.
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Report
(4 results)
Research Products
(54 results)
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[Journal Article] Local atomic structure of superconducting FeSe1-xTex2010
Author(s)
D. Louca, K. Horigane, A. Llobet, R. Arita, S. Ji, N. Katayama, S. Konbu, K. Nakamura, T.-Y.Koo, P. Tong, and K. Yamada
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Journal Title
Physical Review B
Volume: 81
Issue: 13
DOI
Related Report
Peer Reviewed
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[Journal Article] Local atomic structure of superconducting FeSe_<1-x>Te_x2010
Author(s)
Despina Louca, K.Horigane, A.Llobet, R.Arita, S.Ji, N.Katayama, S.Konbu, K.Nakamura, T.-Y.Koo, P.Tong, K.Yamada
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Journal Title
Related Report
Peer Reviewed
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[Presentation] Comparison of Abinitio Low-Energy Model for LaFePO, LaFeAsO, BaFe$_2$Se$_2$, LiFeAs, FeSe, and FeTe2010
Author(s)
Kazuma Nakamura, Takashi Miyake, Ryotaro Arita, and Masatoshi Imada
Organizer
American Physical Society, March Meeting
Place of Presentation
Portland, Oregon, USA
Related Report
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