{"record":{"author":{"account_ref":null,"orcid":null},"builds_on":[],"content_schema":"pubphys.content.revision/1","content_sha256":"4346c7d5cb652621f0c61f83f8338d7e3dc1ef30c214f8f71bfeb85f7e738f8c","created":"2026-10-03T07:17:58Z","files":[],"origin":{"assisted_by":[],"kind":"seed"},"parents":["5475cf5dc5b1a72283d26dc95dc6e00d7ea4e00096a7c6492e409a1816eeb011"],"salt":"f62ce70cd0b441899c21f31bd2386692fda51c70f852f1b1b852836b91c6ca0f","schema":"pubphys.record/2","site":"pubphys.com","target":null,"type":"revision"},"content":{"answer_type":"identification","assisted_by":[],"external_id":"chem.reference-methods.coupled-cluster-metals","kind":"well-posed","literature_status":"partially-resolved","n":"1","parents":[],"plain":"The method chemists trust most for molecules, coupled cluster with perturbative triples (an approximate correction for three-electron correlations), gives an infinite correlation energy for metals. A version that works for metals with the same reliability is needed to benchmark surface chemistry and catalysis.","posed_since":"","precise":"The perturbative triples correction (T) of CCSD(T) diverges for the uniform electron gas and for metals in the thermodynamic limit because of the long-range Coulomb interaction (infrared divergence). Determine whether a modified triples treatment (for example CCSD(cT), 2023) or full CCSDT gives cohesive energies, lattice constants and adsorption energies of simple and noble metals (Li, Na, Al, Cu) within 1 kcal/mol per atom of experiment or of numerically exact quantum Monte Carlo, with finite-size errors controlled. An answer is a convergent method demonstrated on these metals.","problem_ref":null,"references":"","settled_by":"Thermodynamic-limit coupled-cluster calculations on metals and metal surfaces compared with quantum Monte Carlo and experimental cohesive and adsorption energies.","status_note":"In 2023 Masios, Irmler, Schafer and Gruneis (Phys. Rev. Lett., https://doi.org/10.1103/PhysRevLett.131.186401) showed that the CCSD(cT) variant removes the divergence in the uniform electron gas; tests on real metals and surfaces are limited.","title":"Gold-standard coupled-cluster accuracy for metals and small-gap solids","topic_ref":"db0a74b17cddd433a8529c6f5d0266089a106dbf62dceceaa234267c8c0478e0"},"attested":{"attestation":{"batch":null,"client_id":null,"id_token_sha256":null,"kind":"platform"},"record_hash":"a54d6062a3f075bafed22743aa95deb21e6ae68ec19f61ed36bc28cd2f5e2bd5","schema":"pubphys.attested/1"},"envelope":{"attested_hash":"f837ef85c706d8cf705d8741ac91fd1f804ffc1060b544a2aba023631c29ed49","platform_signature":{"key_id":"c6afc19b31429869751f06879c75cd64ea92654423d15b44be775bf1310a60da","sig":"lF6PhFjv9qBKpdnSRfv8m6DFhK-FSIH2J08TPk4V16Umv4F0b90R1j986i6PiIfamgfijvPHCM0ghEQjBVYmDg"},"schema":"pubphys.envelope/1"},"record_hash":"a54d6062a3f075bafed22743aa95deb21e6ae68ec19f61ed36bc28cd2f5e2bd5","leaf_index":896}