Generalized spin-density functional calculation for the spin frustrated systems

Yamanaka S; Yamaki D; Shigeta Y; Nagao H; Yoshioka Y; Yamaguchi K; Suzuki N

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.343, 457-462, 2000

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Generalized spin-density functional calculation for the spin frustrated systems

Yamanaka S, Yamaki D, Shigeta Y, Nagao H, Yoshioka Y, Yamaguchi K, Suzuki N

We developed the ob initio Linear Combination of Gaussian Type Orbital (LCGTO) program with generalized Hartree-Fock-Slater functional and calculate the hydrogen cluster as models of the noncollinear systems. Calculational results are compared with that of ab initio GHF and the difference between them are discussed.

Keywords:noncollinear molecular-magnetism;localized spin density approximation;generalized Hartree Fock