Nonlocal Exchange-Correlation Potential for Inhomogeneous Electron Gas and Quantum Fluids
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概要
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An exact but formal expression for the exchange-correlation potential μ_<xc>(r|n) for an inhomogeneous electron gas at arbitrary temperature is obtained in terms of the quantal direct cerrelation function (DCF) of the inhomogeneous system. By introducing the effective local density n^*(r) and approximating it by the functional Taylor's series around a suitable density to first order, approximate exchange-correlation potentials are derived in the nonlocal forms. These potentials prove to reduce, respectively, to the local density potential with the density-gradient corrections and to a screened exchange potential for the limiting cases of slowly varying density and of almost constant density. These potentials also lead to providing self-consistent equations for the electron density. distribution n(r|U) in an external field U(r) om terms of the DCF C^^~(r) of the uniform system; these equations for n(r|U) can give a good description for the case in which the density n(r|U) exhibits rapid and large spatial variations. One of these integral equations for n(r|U) itself is shown to determine the DCF C^^~(r) and the density-density response function χ_Q of the uniform system, which satisfies the compressibility sum rule, by applying to the special case where U(r) is chosen as an inter-atomic potential of the system. Also, similar formulas as for the electron gas are derived for an inhomogeneous neutral quantum liquid. Thus, this scheme to treat an inhomogeneous system is applicable to a charged or neutral quantum liquid (fermion or boson) at arbitrary temperature including two limits: zero and high enough to yield the classical limit.
- 理論物理学刊行会の論文
- 1978-04-25
著者
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CHIHARA Junzo
Japan Atomic Energy Research Institute
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CHIHARA Junzo
Department of Physics, Japan Atomic Energy Research Institute
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