An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
arXiv:2506.19960v2 Announce Type: replace-cross Abstract: Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multireference…
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Published1 d ago (Mon, 14 Sep 2026 04:00:00 GMT)
RetrievedMon, 14 Sep 2026 17:39:54 GMT via rss
ClassifiedMon, 14 Sep 2026 17:40:00 GMT by heuristic
AuthorAdam Foster, Zeno Sch\"atzle, P. Bern\'at Szab\'o, Lixue Cheng, Jonas K\"ohler, Gino Cassella, Nicholas Gao, Jiawei…