Projector augmented-wave method

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

1990 • 21,557 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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

1981 • 19,782 citations

A unified formulation of the constant temperature molecular dynamics methods

1984 • 16,207 citations

Efficient pseudopotentials for plane-wave calculations

1991 • 15,424 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 citations

Linear methods in band theory

1975 • 6,378 citations

Efficacious Form for Model Pseudopotentials

1982 • 5,519 citations

Norm-Conserving Pseudopotentials

1979 • 4,047 citations

Forces in Molecules

1939 • 3,570 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Optimized pseudopotentials

1990 • 2,278 citations

A technique for relativistic spin-polarised calculations

1977 • 2,219 citations

The LMTO Method

1984 • 1,819 citations

Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium

1954 • 1,734 citations

Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction

1992 • 1,633 citations

On the calculation of the energy of a Bloch wave in a metal

1947 • 1,490 citations

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

1993 • 1,389 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

Generalized norm-conserving pseudopotentials

1989 • 1,134 citations

Optimized and transferable nonlocal separableab initiopseudopotentials

1993 • 1,080 citations

Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik

1927 • 974 citations

Wave Functions in a Periodic Potential

1937 • 846 citations

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

1986 • 665 citations

Electrons at the Fermi surface

1981 • 631 citations

Non-singular atomic pseudopotentials for solid state applications

1980 • 562 citations

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

1991 • 545 citations

Implementation of ultrasoft pseudopotentials inab initiomolecular dynamics

1991 • 490 citations

Simple molecular systems at very high density

1989 • 321 citations

Electronic Structure from the Point of View of the Local Atomic Environment

1980 • 311 citations

Adiabaticity in first-principles molecular dynamics

1992 • 306 citations

Theory ofab initiomolecular-dynamics calculations

1991 • 306 citations

Generalized separable potentials for electronic-structure calculations

1990 • 304 citations

First-principles calculation of the electric-field gradient in hcp metals

1988 • 286 citations

Methods in Computational Molecular Physics

1983 • 278 citations

First-principles calculations of hyperfine parameters

1993 • 243 citations

Basis-set-free local density-functional calculations of geometries of polyatomic molecules

1993 • 180 citations

Augmented-plane-wave forces

1990 • 159 citations

Simple formula for the atomic forces in the augmented-plane-wave method

1989 • 146 citations

Full-potential linear muffin-tin-orbital method

1988 • 141 citations

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

1991 • 140 citations

Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">MoS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1993 • 139 citations

Theory of magnetic and structural ordering in iron clusters

1991 • 105 citations

Density functional pseudopotential studies of molecular geometries, vibrations, and binding energies

1993 • 87 citations

Hypothetical Carbon Modifications Derived from Zeolite Frameworks

1993 • 73 citations

Computations for the Nano-Scale

1993 • 63 citations

Force calculations in the density functional formalism

1981 • 58 citations

Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations

1994 • 49 citations

Interatomic Potential and Structural Stability

1993 • 39 citations

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 • 33 citations

Electronic structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule in the local-spin-density approximation

1988 • 27 citations

Simultaneous solution of diagonalization and self-consistency problems for transition-metal systems

1989 • 25 citations

Augmented-plane-wave calculations on small molecules

1993 • 24 citations

Comment on ‘‘All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method’’

1993 • 23 citations

Projector-basis technique and Car-Parrinello scaling in mixed-basis, linearized-augmented-plane-wave, and extended linearized-augmented-plane-wave electronic-structure methods

1992 • 22 citations

Alternative approach to separable first-principles pseudopotentials

1990 • 18 citations