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physics.chem-ph2014★ 70 cited
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…
physics.chem-ph2014★ 76 cited
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…