From the 1 of 11 linked papers with an AI index.
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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
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…
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…
Solid molecular hydrogen: The Broken Symmetry Phase
Jorge Kohanoff, Sandro Scandolo, Guido L. Chiarotti +1
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of symmetry, for the broken symmetry p…