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6 papers · 1 filter
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
Evolutionary crystal structure prediction and novel high-pressure phases
A. R. Oganov, Y. Ma, A. O. Lyakhov +2
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter…
Transparent dense sodium
Y. Ma, M. I. Eremets, A. R. Oganov +6
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and…
How to quantify energy landscapes of solids
Artem R. Oganov, Mario Valle
We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Red…
A Concerted Variational Strategy for Investigating Rare Events
Daniele Passerone, Matteo Ceccarelli, Michele Parrinello
A strategy for finding transition paths connecting two stable basins is presented. The starting point is the Hamilton principle of stationary action; we show how it can be transfor…
Bending strain-driven modification of surface reconstructions: Au(111)
U. Tartaglino, E. Tosatti, D. Passerone +1
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculatio…