2.9k citations
- Centre National de la Recherche ScientifiqueFR339 papers
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Showing 1996 · mtrl-thShow all
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mtrl-th1996★ 98 cited
Basis Functions for Linear-Scaling First-Principles Calculations
E. Hernandez, M. J. Gillan, C. M. Goringe
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work…
mtrl-th1996★ 65 cited
The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three…