Solution of Schrödinger’s equation for large systems

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

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 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

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

1984 • 315 citations

Molecular Dynamics andab initioTotal Energy Calculations

1986 • 248 citations

Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1987 • 164 citations

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

1982 • 125 citations