Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Projector augmented-wave method

1994 • 75,346 citations

Special points for Brillouin-zone integrations

1976 • 61,084 citations

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Ab initiomolecular dynamics for liquid metals

1993 • 38,758 citations

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

1990 • 21,557 citations

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

1994 • 19,605 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Ab initiomolecular dynamics for open-shell transition metals

1993 • 7,120 citations

High-precision sampling for Brillouin-zone integration in metals

1989 • 6,850 citations

Improved tetrahedron method for Brillouin-zone integrations

1994 • 6,512 citations

The density functional formalism, its applications and prospects

1989 • 3,845 citations

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

1994 • 3,639 citations

Forces in Molecules

1939 • 3,570 citations

Thermal Properties of the Inhomogeneous Electron Gas

1965 • 2,599 citations

A class of methods for solving nonlinear simultaneous equations

1965 • 2,498 citations

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

1993 • 1,389 citations

The electronic structure of h.c.p. Ytterbium

1971 • 1,221 citations

The Symmetric Eigenvalue Problem.

1981 • 1,179 citations

Solution of Schrödinger’s equation for large systems

1989 • 1,045 citations

Computational methods in optimization

1971 • 971 citations

Simplified method for calculating the energy of weakly interacting fragments

1985 • 962 citations

Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

1995 • 722 citations

First-principles investigation of ferroelectricity in perovskite compounds

1994 • 667 citations

Tight-binding models and density-functional theory

1989 • 640 citations

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo

1983 • 561 citations

Calculation of the vacancy formation energy in aluminium

1989 • 496 citations

A new method for diagonalising large matrices

1985 • 432 citations

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

1989 • 405 citations

Self-consistent calculations of the energy bands and bonding properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>12</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">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml…

1990 • 393 citations

From Hamiltonians to Phase Diagrams

1987 • 335 citations

Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method

1984 • 315 citations

Fractional occupations and density-functional energies and forces

1992 • 293 citations

Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces

1996 • 260 citations

Molecular Dynamics andab initioTotal Energy Calculations

1986 • 248 citations

Ab initiomolecular dynamics: Analytically continued energy functionals and insights into iterative solutions

1992 • 243 citations

Efficient iteration scheme for self-consistent pseudopotential calculations

1981 • 213 citations

Energy versus free-energy conservation in first-principles molecular dynamics

1992 • 184 citations

New approach for solving the density-functional self-consistent-field problem

1982 • 183 citations

Derivation of force theorems in density-functional theory: Application to the full-potential LMTO method

1993 • 183 citations

Acceleration schemes forab initiomolecular-dynamics simulations and electronic-structure calculations

1994 • 178 citations

Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace

1994 • 150 citations

Self-consistency iterations in electronic-structure calculations

1983 • 147 citations

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

1991 • 140 citations

Ab initiomolecular-dynamics techniques extended to large-length-scale systems

1992 • 131 citations

Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations

1982 • 125 citations

Broyden's method for self-consistent field convergence acceleration

1984 • 124 citations

Structural and electronic properties of rhodium surfaces: an ab initio approach

1996 • 120 citations

Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories

1983 • 103 citations

The ab initio calculation of defect energetics in aluminium

1991 • 100 citations

Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

1994 • 62 citations

Static, dynamic, and electronic properties of liquid gallium studied by first-principles simulation

1995 • 59 citations

Dynamics, Spin Fluctuations, and Bonding in Liquid Silicon

1996 • 55 citations

First-principles calculation of the activation energy for diffusion in liquid sodium

1990 • 52 citations

Ab initio molecular dynamics with a finite-temperature density functional

1994 • 49 citations

Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces

1992 • 42 citations

Efficiency of algorithms for Kohn-Sham density functional theory

1995 • 37 citations

A simple improved iteration scheme for electronic structure calculations

1985 • 28 citations

Site-Selective Adsorption of C Atoms on Al(111) Surfaces

1995 • 19 citations