M. C. Payne

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently ava...

Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110}

Surface Corrugation in the Dissociative Adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Cu(100)

First-principles calculations of the potential energy surface for ${\mathrm{H}}_{2}$ dissociation on the Cu(100) surface are presented. The height of the transition state above ...

<i>Ab initio</i>molecular-dynamics techniques extended to large-length-scale systems

The Born-Oppenheimer approximation divides the problem of quantum molecular dynamics into two familiar problems: (1) solution for the electronic wave functions for a given insta...