Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications

التفاصيل البيبلوغرافية
العنوان: Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications
المؤلفون: Andréi Zaitsevskii, Nikolai S. Mosyagin, Alexander V. Oleynichenko, Ephraim Eliav
سنة النشر: 2022
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Atomic Physics (physics.atom-ph), Physics - Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Physical and Theoretical Chemistry, Condensed Matter Physics, Physics - Computational Physics, Atomic and Molecular Physics, and Optics, Physics - Atomic Physics
الوصف: A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing only inner core shells (with principal quantum numbers $n\le 3$ for the two former elements and $n\le 4$ for the latter one) are derived from the solutions of reference atomic SCF problems with the Dirac-Coulomb-Breit Hamiltonian to which the model Lamb shift operator added. QED contributions to atomic valence excitation energies evaluated at the SCF level are demonstrated to exceed the errors introduced by the pseudopotential approximation itself by an order of magnitude. Pilot applications of the new model to calculations of excitation energies of two-valence-electron atomic systems using the intermediate-Hamiltonian relativistic Fock space coupled cluster method reformulated here for incomplete main model spaces are reported. Implications for high-accuracy molecular excited state calculations are discussed.
اللغة: English
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72614ff7e7c709f34badd755b68a499f
http://arxiv.org/abs/2208.12296
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....72614ff7e7c709f34badd755b68a499f
قاعدة البيانات: OpenAIRE