Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations

Documenti analoghi

• A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
  di: Thiam, Guillaume, et al.
  Pubblicazione: (2024)
• Accelerating inverse Kohn-Sham calculations using reduced density matrices
  di: Kanungo, Bikash, et al.
  Pubblicazione: (2024)
• Exactly factorized molecular Kohn-Sham density functional theory
  di: Dupuy, Lucien, et al.
  Pubblicazione: (2026)
• Gaussian basis sets for all-electron excited-state calculations of large molecules
  di: Pasquier, Rémi, et al.
  Pubblicazione: (2025)
• Kohn-Sham inversion with mathematical guarantees
  di: Herbst, Michael F., et al.
  Pubblicazione: (2024)