| Project/Area Number |
22540390
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Hiroshima University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
HIGUCHI Masahiko 信州大学, 理学部, 教授 (10292202)
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| Project Period (FY) |
2010-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
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| Keywords | 対密度 / 対密度汎関数理論 / 電子相関 / 運動エネルギー汎関数 / 交換相関ホール / 結合定数積分表示 / ヴィリアル定理 / 均一スケーリング / 不均一スケーリング |
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| Research Abstract |
The pair density (PD) functional theory is the theory that can reproduce the ground-state PD that contains more information on the electron-electron interaction than the electron density. In order to develop the PD functional theory, there exist two kinds of problems. One is how the kinetic energy (KE) is expressed as a functional of the PD. Another problem is how to set the search region of PDs.
In this study, we have tackled with both two problems. Concerning the first problem, we have developed approximate forms of the KE functional both by utilizing relations and bounds as the restrictive conditions on the approximate functional and by utilizing the coupling-constant expression for the KE functional. Concerning the second problem, we have developed the PD functional theory utilizing the electron coordinates scaling (scaling method). We have successfully show the validities of both proposed approximate KE functionals and the scaling method through the actual calculations.
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