@article{6141649f3fb9441694f3f6aa1e125853,
title = "Liquid-Liquid Transition in Water from First Principles",
abstract = "A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.",
author = "Gartner, {Thomas E.} and Piaggi, {Pablo M.} and Roberto Car and Panagiotopoulos, {Athanassios Z.} and Debenedetti, {Pablo G.}",
note = "Funding Information: Detailed methods are provided in the SM . The work of T. E. G., P. M. P., R. C., P. G. D., and A. Z. P. was supported by the “Chemistry in Solution and at Interfaces” (CSI) Center funded by the U.S. Department of Energy Award No. DE-SC001934. Computational resources were provided by Princeton Research Computing, a consortium of groups including the Princeton Institute for Computational Science and Engineering (PICSciE) and the Office of Information Technology{\textquoteright}s High Performance Computing Center and Visualization Laboratory at Princeton University. P. G. D., A. Z. P., and T. E. G. conceived of the project; T. E. G. and P. M. P. performed research; all authors designed research, discussed results, and wrote the Letter. Publisher Copyright: {\textcopyright} 2022 American Physical Society.",
year = "2022",
month = dec,
day = "16",
doi = "10.1103/PhysRevLett.129.255702",
language = "English (US)",
volume = "129",
journal = "Physical review letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "25",
}