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Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space

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We developed a faster computational method for the random phase approximation (RPA) to study molecule adsorption on surfaces. This new approach improves efficiency for two-dimensional materials, offering accurate results for chemisorption studies.

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Area of Science:

  • Computational materials science
  • Surface science
  • Quantum chemistry

Background:

  • The random phase approximation (RPA) is a key first-principles method for studying molecule adsorption and chemisorption on surfaces.
  • High computational cost currently limits the widespread application of RPA.

Purpose of the Study:

  • To present a computationally efficient, well-parallelised implementation of RPA.
  • To adapt RPA for studying two-dimensional systems and improve convergence to the thermodynamic limit.

Main Methods:

  • Localized atomic orbitals and pair-atomic density fitting were employed.
  • A dual k-grid scheme was utilized for fast and reliable convergence.
  • The method was applied to CO adsorption on MgO(001) using PBE input orbitals (RPA@PBE).

Main Results:

  • The implementation achieves fast convergence of RPA correlation energies.
  • Calculated adsorption energy for CO on MgO(001) (RPA@PBE) shows excellent agreement with prior RPA@PBE studies.
  • The results, as anticipated, slightly overestimate experimental adsorption energies and CCSD(T) findings.

Conclusions:

  • The developed RPA implementation is efficient and suitable for studying adsorption on surfaces, particularly for 2D materials.
  • The method provides accurate correlation energies and adsorption energies, validating its performance.
  • Further refinements may be needed to match experimental adsorption energy values precisely.