Gradient-corrected density functionals: Full-potential calculations for iron

Special points for Brillouin-zone integrations

1976 • 61,084 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Self-interaction correction to density-functional approximations for many-electron systems

1981 • 19,782 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

The Compressibility of Media under Extreme Pressures

1944 • 7,730 citations

Linear methods in band theory

1975 • 6,378 citations

A local exchange-correlation potential for the spin polarized case. i

1972 • 5,288 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

"Special points for Brillouin-zone integrations"—a reply

1977 • 2,813 citations

Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

1981 • 2,069 citations

Special Points in the Brillouin Zone

1973 • 1,968 citations

Density functional calculations of molecular bond energies

1986 • 1,632 citations

Handbook of the Band Structure of Elemental Solids

2014 • 1,515 citations

Beyond the local-density approximation in calculations of ground-state electronic properties

1983 • 1,156 citations

Mean-Value Point in the Brillouin Zone

1973 • 889 citations

Transition-metal oxides in the self-interaction–corrected density-functional formalism

1990 • 649 citations

Descriptions of exchange and correlation effects in inhomogeneous electron systems

1979 • 585 citations

Ground-state properties of lanthanum: Treatment of extended-core states

1991 • 545 citations

Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe

1985 • 493 citations

Theory of Magnetic and Structural Ordering in Iron

1985 • 476 citations

Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole

1985 • 468 citations

Correlation Energy of an Electron Gas with a Slowly Varying High Density

1968 • 415 citations

Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials

1979 • 340 citations

Easily Implementable Nonlocal Exchange-Correlation Energy Functional

1981 • 320 citations

Nonlocal approximation to the exchange potential and kinetic energy of an inhomogeneous electron gas

1978 • 299 citations

Calculations of the superconducting properties of 32 metals with<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Z</mml:mi><mml:mi>≤</mml:mi><mml:mn>49</mml:mn></mml:math>

1977 • 278 citations

Ground-state properties of third-row elements with nonlocal density functionals

1989 • 232 citations

A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional

1985 • 224 citations

Experimental Exchange-Split Energy-Band Dispersions for Fe, Co, and Ni

1980 • 219 citations

Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungsten

1985 • 143 citations

Correlation effects in ferromagnetism of transition metals

1984 • 138 citations

The low temperature specific heats of some pure metals (Cu, Ag, Pt, Al, Ni, Fe, Co)

1965 • 134 citations

Finite-temperature ferromagnetism of nickel

1989 • 120 citations

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

1987 • 119 citations

Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron

1985 • 112 citations

Effects of gradient corrections on electronic structure in metals

1990 • 105 citations

Pseudopotentials for non-local-density functionals

1991 • 105 citations

An analysis of local and gradient-corrected correlation energy functionals using electron removal energies

1988 • 63 citations

Cohesive properties of crystalline solids by the generalized gradient approximation

1990 • 62 citations

Structural properties of ferromagnetic bcc iron: A failure of the local-spin-density approximation

1984 • 60 citations

Difference in total energy between bcc and fcc iron

1988 • 49 citations

Many body contributions to the electronic structure of nickel

1990 • 35 citations

Molecular Correlation Energies Obtained with a Nonlocal Density Functional

1984 • 32 citations

On the temperature-dependent exchange splitting in the quasiparticle bandstructure of Ni

1989 • 29 citations

Effect of Langreth-Mehl gradient correction on transition-metal band structures: Copper and vanadium

1983 • 29 citations

Theory of mott insulators

2009 • 28 citations

Nonlocality in the density-functional description of bonding in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></…

1988 • 28 citations

Inhomogeneity corrections to the ground-state properties of itinerant ferromagnets

1977 • 26 citations

Electronic structure of CaCuO 2 , parent of the high-T c superconductors

1989 • 23 citations

Exchange splitting of ferromagnetic nickel within the local potential approximation

1981 • 23 citations

Magnetism in layered oxides: Results from spin density functional calculations

1990 • 21 citations

Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

1990 • 20 citations