density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 11 linked papers with an AI index.
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cond-mat.mtrl-sci1998★ 17 cited
Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress
Daniele Passerone, Erio Tosatti, Guido L. Chiarotti +1
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynam…
cond-mat.mtrl-sci1998★ 22 cited
First Principles Calculations of Charge and Spin Density Waves of sqr3-Adsorbates on Semiconductors
S. Scandolo, F. Ancilotto, G. L. Chiarotti +3
We present ab-initio electronic structure results on the surface of sqr3 adsorbates. In particular, we address the issue of metal-insulator instabilities, charge-density-waves (CDW…