Multiparticle correlation in density functional method. Application to calculation of equilibrium properties of transition metals

S. V. Bejden; N. E. Zein; G. D. Samolyuk

Multiparticle correlation in density functional method. Application to calculation of equilibrium properties of transition metals

S. V. Bejden, N. E. Zein, G. D. Samolyuk

Research output: Contribution to journal › Article › peer-review

Abstract

A new form of density functional has been proposed to take account of intraatomic correlations of valent d-electrons in 3d-metals, vanadium, niobium, manganese, technetium in particular. The functional has been constructed using Gutzwiller's correlation to find basic state energy in the systems with correlations. The technique proposed has been applied to calculation of elementary cell volume and compressibility for a number of 3d- and 4d-metals.

Original language	English
Pages (from-to)	5-12
Number of pages	8
Journal	Fizika Metallov i Metallovedenie
Volume	77
Issue number	5
State	Published - May 1994
Externally published	Yes

Cite this

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abstract = "A new form of density functional has been proposed to take account of intraatomic correlations of valent d-electrons in 3d-metals, vanadium, niobium, manganese, technetium in particular. The functional has been constructed using Gutzwiller's correlation to find basic state energy in the systems with correlations. The technique proposed has been applied to calculation of elementary cell volume and compressibility for a number of 3d- and 4d-metals.",

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AU - Bejden, S. V.

AU - Zein, N. E.

AU - Samolyuk, G. D.

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N2 - A new form of density functional has been proposed to take account of intraatomic correlations of valent d-electrons in 3d-metals, vanadium, niobium, manganese, technetium in particular. The functional has been constructed using Gutzwiller's correlation to find basic state energy in the systems with correlations. The technique proposed has been applied to calculation of elementary cell volume and compressibility for a number of 3d- and 4d-metals.

AB - A new form of density functional has been proposed to take account of intraatomic correlations of valent d-electrons in 3d-metals, vanadium, niobium, manganese, technetium in particular. The functional has been constructed using Gutzwiller's correlation to find basic state energy in the systems with correlations. The technique proposed has been applied to calculation of elementary cell volume and compressibility for a number of 3d- and 4d-metals.

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SN - 0015-3230

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Multiparticle correlation in density functional method. Application to calculation of equilibrium properties of transition metals

Abstract

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