<総説>非経験的原子構造計算の理論と数値解法

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The various methods of the non-empirical atomic structure calculationshave been so far extensively developed. Their representatives are the ThomasFermi,the Hartree, the Hartree-Fock and the density functional methods.These methods have been also applied to the understandings of the physical andthe chemical properties for the molecules and the solids. In this review article,mainly the Hartree-Fock and the density functional theories for the atoms aredescribed, and furthermore the methods for the numerical calculations of thebasic equations are given. The fundamental physical pictures in the manyelectron systems are almost included in the HF theory, and the theory is themost standard one in the many body problems even at the present day. Thedensity functional theory is a newer one and originates from the ThomasFermitheory, and has merits that the numerical calculations in this methodare very easy compared to the HF method and give the similar accuracy to thatof the HF method. The studies to improve and to develop the densityfunctional theory are now still continuing. On the other hand, since the relativisticeffects are important for the heavier atoms such as the rare earth and theactinide, the fundamentals for the relativistic atomic structure calculations arealso given.
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