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

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Methods of conjugate gradients for solving linear systems

1952 • 7,639 citations

Numerical Recipes--The Art of Scientific Computing.

1988 • 5,058 citations

Green’s-function approach to linear response in solids

1987 • 1,944 citations

Ab initiocalculation of phonon dispersions in semiconductors

1991 • 1,732 citations

Solution of Schrödinger’s equation for large systems

1989 • 1,045 citations

Calculation of the vacancy formation energy in aluminium

1989 • 496 citations

Density-functional approach to nonlinear-response coefficients of solids

1989 • 407 citations

Study of the Homology between Silicon and Germanium by Thermal-Neutron Spectrometry

1972 • 392 citations

Ab initiotheory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computation

1992 • 368 citations

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

1992 • 131 citations

Calculations of phonon frequencies and dielectric constants of alkali hydrides via the density functional method

1991 • 24 citations

Inelastic scattering of neutrons in solids and liquids

1963 • 22 citations