Advances in the accuracy and efficiency of first-principles electronic structure calculations
have allowed detailed studies of the energetics of materials under high pressures. At the …

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 …

By suitably adapting a recent approach [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. USA
99, 12 562 (2002) PNASA6 0027-8424] we develop a powerful molecular dynamics method …

In megabar shock waves, materials compress and undergo a phase transition to a dense
charged-particle system that is dominated by strong correlations and quantum effects. This …

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 …

Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …

We study in a systematic way the complex sequence of the high-pressure phases of silicon
obtained upon compression by combining an accurate high-dimensional neural network …

The Quantum-ESPRESSO package is a multi-purpose and multi-platform software for ab-
initio calculations of condensed matter (periodic and disordered) systems. Codes in the …

Wear limits the life-span of many mechanical devices with moving parts. To reduce wear,
lubricants are frequently enriched with additives, such as zinc phosphates, that form …

Using constant-pressure ab initio molecular dynamics we have simulated the conversion of
carbon from graphite to diamond under high pressure. We found that the transformation path …