{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T21:39:18Z","timestamp":1790545158627,"version":"4.1.0"},"reference-count":80,"publisher":"AIP Publishing","issue":"8","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2017,2,28]]},"abstract":"<jats:p>We revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H2S at pressures above 150 GPa by means of accurate diffusion Monte Carlo simulations. Our results entail a revision of the ground-state enthalpy-pressure phase diagram. Specifically, we find that the C2\/c HS2 structure is persistent up to 440 GPa before undergoing a phase transition into the C2\/m phase. Contrary to density functional theory, our calculations suggest that the C2\/m phase of HS is more stable than the I41\/amd HS structure over the whole pressure range from 150 to 400 GPa. More importantly, we predict that the Im-3m phase is the most likely candidate for H3S, which is consistent with recent experimental x-ray diffraction measurements.<\/jats:p>","DOI":"10.1063\/1.4976836","type":"journal-article","created":{"date-parts":[[2017,2,27]],"date-time":"2017-02-27T18:54:54Z","timestamp":1488221694000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":15,"title":["High-pressure hydrogen sulfide by diffusion quantum Monte Carlo"],"prefix":"10.1063","volume":"146","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1040-4645","authenticated-orcid":false,"given":"Sam","family":"Azadi","sequence":"first","affiliation":[{"name":"Imperial College London 1 Department of Materials Science, Royal School of Mines, Thomas Young Center, London Centre for Nanotechnology, , London SW7 2AZ, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas D.","family":"K\u00fchne","sequence":"additional","affiliation":[{"name":"University of Paderborn, Warburger Strasse 100 2 Dynamics of Condensed Matter, Department of Chemistry, , D-33098 Paderborn, Germany and Paderborn Center for Parallel Computing and Institute for Lightweight Design with Hybrid Systems , University of Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2017,2,27]]},"reference":[{"key":"2023061916323814900_c1","doi-asserted-by":"publisher","first-page":"1175","DOI":"10.1103\/physrev.108.1175","volume":"108","year":"1957","journal-title":"Phys. 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