First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Optimization by Simulated Annealing

1983 • 42,775 citations

The Compressibility of Media under Extreme Pressures

1944 • 7,730 citations

Explicit local exchange-correlation potentials

1971 • 3,266 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

Special Points in the Brillouin Zone

1973 • 1,968 citations

Ionicity of the Chemical Bond in Crystals

1970 • 1,798 citations

Bonds and Bands in Semiconductors

1973 • 1,618 citations

Momentum-space formalism for the total energy of solids

1979 • 1,437 citations

The Crystal Chemistry and Physics of Metals and Alloys

1973 • 1,110 citations

On the heat of formation of solid alloys

1975 • 690 citations

The crystal chemistry and physics of metals and alloys

1973 • 611 citations

Non-singular atomic pseudopotentials for solid state applications

1980 • 562 citations

Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

1980 • 504 citations

THE SIZES OF IONS AND THE STRUCTURE OF IONIC CRYSTALS

1927 • 465 citations

Self-consistent mixed-basis approach to the electronic structure of solids

1979 • 456 citations

Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA method

1980 • 308 citations

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

1982 • 225 citations

Structural phase stability in third-period simple metals

1983 • 223 citations

Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds

1978 • 215 citations

X-ray form factors and the electronic structure of graphite

1982 • 204 citations

First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

1978 • 199 citations

On the heat of mixing of liquid alloyS—II

1976 • 196 citations

First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids

1979 • 194 citations

Electronic structure of a Ti(0001) film

1979 • 181 citations

Self-consistent pseudopotential method for localized configurations: Molecules

1975 • 177 citations

Structural-energy calculations based on norm-conserving pseudopotentials and localized Gaussian orbitals

1981 • 167 citations

Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method

1982 • 159 citations

Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density Theory

1983 • 152 citations

Ab initiocalculation of the phonon dispersion relation: Application to Si

1982 • 150 citations

Experimental bulk energy bands for diamond using<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>h</mml:mi><mml:mi>ν</mml:mi></mml:math>-dependent photoemission

1980 • 146 citations

Spin Polarization and Atomic Geometry of the Si(111) Surface

1981 • 145 citations

Ground-state properties of diamond

1981 • 140 citations

Ground-state electronic properties of diamond in the local-density formalism

1977 • 121 citations

Local pseudopotential theory for transition metals

1977 • 121 citations

Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three

1983 • 121 citations

Application of the Gaussian-Type Orbitals for Calculating Energy Band Structures of Solids by the Method of Tight Binding

1970 • 119 citations

On the heat of mixing of liquid alloys — I

1976 • 109 citations

BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO method

1978 • 102 citations

Self-consistent Al (111) film calculations

1980 • 75 citations

Self-consistent local-orbital calculation of the surface electronic structure of Ni (100)

1980 • 74 citations

Hartree-Fock calculations for crystalline Ne and LiF

1974 • 72 citations

Calculation of structurally related properties of bulk and surface Si

1980 • 72 citations

Factors influencing solid-state structure—an analysis using pseudopotential radii structural maps

1981 • 68 citations

Local Spin-Density Description of Multiple Metal-Metal Bonding:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Mo</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub…

1983 • 63 citations

Total energy of metallic lithium

1983 • 61 citations

Density-Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure

1978 • 61 citations

Self-consistent pseudopotential calculations of the equilibrium properties of bulk and surface Si

1979 • 59 citations

Self-consistent semirelativistic pseudopotential calculation of the energy bands, cohesive energy, and bulk modulus of W

1983 • 44 citations

Microscopic basis of Miedema's theory of alloy formation

1982 • 24 citations

Microscopic basis of Miedema's theory of alloy formation: A reply

1982 • 22 citations

Augmented-plane-wave to Gaussian-orbital conversion procedure: One-electron states and Compton profiles of fcc neon

1981 • 18 citations