Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …

Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

The effects of hydrocarbon reactions and diamond precipitation on the internal structure and
evolution of icy giant planets such as Neptune and Uranus have been discussed for more …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The phase diagrams of water and ammonia were determined by constant pressure ab initio
molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 …

While the attempts currently in progress in several groups for the rigorous inclusion of
dispersion interactions in density functional theory (DFT) calculations mature and evolve into …

Recent high-pressure studies reveal a wealth of new information about the behavior of
molecular materials subjected to pressures well into the multimegabar range (several …

Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from
them can play a crucial role in shaping the interior structure and evolution of planets. With …

A spectral neighbor analysis (SNAP) machine learning interatomic potential (MLIP) has
been developed for simulations of carbon at extreme pressures (up to 5 TPa) and …

Since Ross proposed that there might be 'diamonds in the sky'in 1981 (ref.), the idea of
significant quantities of pure carbon existing in giant planets such as Uranus and Neptune …