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Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments.

Jun-Bo Lu1,2, David C Cantu3, Cong-Qiao Xu2

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New pseudopotentials and basis sets for actinide elements (Ac-Lr) were developed using the GTH-PBE method. These tools accurately model actinide chemistry in condensed phases, filling a critical research gap.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Actinide (An) elements (Ac-Lr) are crucial in various chemical applications.
  • Accurate computational methods are needed to study their complex chemistry.
  • Existing pseudopotentials and basis sets for actinides have limitations.

Purpose of the Study:

  • Develop and validate new norm-conserving pseudopotentials and Gaussian basis sets for the actinide series.
  • Improve the study of 5f-block element chemistry in condensed phases.
  • Provide reliable computational tools for actinide research.

Main Methods:

  • Utilized the Goedecker, Teter, and Hutter (GTH) formalism.
  • Employed the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional.
  • Developed medium- and large-core pseudopotential options with companion Gaussian basis sets.
  • Performed benchmarks on actinide-containing molecules, comparing with all-electron and experimental data.

Main Results:

  • New actinide-GTH pseudopotentials and basis sets accurately reproduce molecular structures and energetics.
  • Medium-core pseudopotentials successfully model multiple oxidation states (0-VII).
  • Large-core pseudopotentials show limitations for later actinides and higher oxidation states.
  • Transferability issues of large-core pseudopotentials are analyzed.

Conclusions:

  • The developed An-GTH pseudopotentials and basis sets are reliable for studying actinide chemistry.
  • This work addresses a significant gap in computational tools for 5f-block elements.
  • The new methods enable more accurate investigations of actinide compounds in condensed phases.