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Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
Andrea Zen, Ye Luo, Guglielmo Mazzola +2
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics sim…
Distinct metallization and atomization transitions in dense liquid hydrogen
Guglielmo Mazzola, Sandro Sorella
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition be…
Unexpectedly high pressure for molecular dissociation in liquid hydrogen by a reliable electronic simulation
Guglielmo Mazzola, Seiji Yunoki, Sandro Sorella
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoreti…