Electronegativity and hardness of molecular groups from the localized electronegativity group orbital (LEGO) and generalized exchange local spin density functional (LSD-GX) theories

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)85174-6 ◽

1991 ◽

Vol 230 ◽

pp. 83-125 ◽

Author(s):

R.J. Kostyk ◽

M.A. Whitehead

Keyword(s):

Spin Density ◽

Density Functional ◽

Generalized Exchange ◽

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Generalized-exchange local-spin-density-functional theory: Calculations and results for non-self-interaction-corrected and self-interaction-corrected theories

Physical Review A ◽

10.1103/physreva.38.3187 ◽

1988 ◽

Vol 38 (7) ◽

pp. 3187-3199 ◽

Author(s):

S. D. Manoli ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Generalized Exchange

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Application of generalized exchange local-spin-density-functional theory: Electronegativity, hardness, ionization potential, and electron affinity

Physical Review A ◽

10.1103/physreva.39.2317 ◽

1989 ◽

Vol 39 (5) ◽

pp. 2317-2323 ◽

Author(s):

Yufei Guo ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Ionization Potential ◽

Spin Density ◽

Electron Affinity ◽

Density Functional ◽

Functional Theory ◽

Generalized Exchange

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Generalized exchange local-spin-density-functional theory: Introduction and theory

Physical Review A ◽

10.1103/physreva.34.4629 ◽

1986 ◽

Vol 34 (6) ◽

pp. 4629-4640 ◽

Author(s):

S. Manoli ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Functional Theory ◽

Generalized Exchange

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Application of the generalized-exchange local-spin-density-functional theory: Negative ions

Physical Review A ◽

10.1103/physreva.38.1120 ◽

1988 ◽

Vol 38 (3) ◽

pp. 1120-1125 ◽

Author(s):

Yufei Guo ◽

S. Manoli ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Negative Ions ◽

Functional Theory ◽

Generalized Exchange

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Generalized-exchange local-spin-density-functional theory: Self-interaction correction

Physical Review A ◽

10.1103/physreva.38.630 ◽

1988 ◽

Vol 38 (2) ◽

pp. 630-635 ◽

Author(s):

S. Manoli ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Functional Theory ◽

Generalized Exchange

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Electron affinities of alkaline-earth and actinide elements calculated with the local-spin-density-functional theory

Physical Review A ◽

10.1103/physreva.40.28 ◽

1989 ◽

Vol 40 (1) ◽

pp. 28-34 ◽

Author(s):

Yufei Guo ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Alkaline Earth ◽

Electron Affinities ◽

Functional Theory ◽

Actinide Elements

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Local spin density functional investigations of the ternary systems UT2Ge2 (T=Mn,Fe)

Journal of Alloys and Compounds ◽

10.1016/s0925-8388(98)00373-9 ◽

1998 ◽

Vol 275-277 ◽

pp. 468-471 ◽

Author(s):

S.F. Matar ◽

J. Etourneau

Keyword(s):

Spin Density ◽

Density Functional ◽

Ternary Systems ◽

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Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: How physics and chemistry can meet in the solid state

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)77:5<911::aid-qua11>3.0.co;2-# ◽

2000 ◽

Vol 77 (5) ◽

pp. 911-926 ◽

Author(s):

S. F. Matar

Keyword(s):

Solid State ◽

Spin Density ◽

Chemical Bonding ◽

Density Functional ◽

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Accounting for spin fluctuations beyond local spin density approximation in the density functional theory

Physical Review B ◽

10.1103/physrevb.86.064437 ◽

2012 ◽

Vol 86 (6) ◽

Author(s):

L. Ortenzi ◽

I. I. Mazin ◽

P. Blaha ◽

L. Boeri

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Spin Fluctuations ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Functional Theory ◽

The Density Functional Theory

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Study of the local spin-density functional method for calculating the contact term in atoms

Czechoslovak Journal of Physics ◽

10.1007/bf01596098 ◽

1980 ◽

Vol 30 (4) ◽

pp. 444-449 ◽

Author(s):

P. Novák

Keyword(s):

Spin Density ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Contact Term ◽

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