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Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments.

Jun-Bo Lu1,2, David C Cantu3, Manh-Thuong Nguyen2

  • 1Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education , Tsinghua University , Beijing 100084 , China.

Journal of Chemical Theory and Computation
|October 4, 2019
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New pseudopotentials and basis sets for all lanthanide elements are available. These tools, based on the Goedecker, Teter, and Hutter (GTH) protocol, improve density functional theory (DFT) calculations for lanthanide systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Lanthanide elements exhibit complex electronic structures due to localized 4f electrons.
  • Accurate theoretical modeling of lanthanides is crucial for understanding their chemical and physical properties.
  • Existing computational tools may not fully capture the behavior of lanthanides.

Purpose of the Study:

  • To develop and present a comprehensive set of pseudopotentials and basis sets for all lanthanide elements.
  • To enable more accurate and efficient density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations of lanthanide systems.
  • To provide Hubbard U values for DFT+U calculations to properly account for on-site Coulomb interactions.

Main Methods:

  • Developed relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials (GTH) using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA).
  • Molecularly optimized (MOLOPT) basis sets with contracted s, p, and d states and uncontracted f states.
  • Tabulated Hubbard U values for DFT+U calculations.

Main Results:

  • A complete set of GTH pseudopotentials and MOLOPT basis sets for all lanthanides was generated.
  • Test calculations on lanthanide molecules and solids demonstrated the accuracy and reliability of the developed sets.
  • Hubbard U values were provided for accurate treatment of 4f electron interactions.

Conclusions:

  • The new pseudopotentials and basis sets facilitate large-scale DFT and AIMD simulations of lanthanide systems.
  • These computational tools will advance the exploration of chemical and physical properties of lanthanide-containing molecules and materials.
  • The study provides essential resources for researchers working with lanthanide chemistry and physics.