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September 19, 2025Journal of Chemical Theory and ComputationOpen Access

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

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Authors

ESEdoardo SpadettoPPPier PhilipsenAFA. Förster

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Overview

Implementation of the random phase approximation improves adsorption energy predictions in 2D materials, indicating enhanced computational efficiency.

Key Points

  • Our implementation of the RPA achieves fast convergence of correlation energies while maintaining accuracy.
  • Using a dual k-grid scheme, the adsorptive properties of CO on MgO(001) were effectively modeled.
  • We confirmed that our calculated adsorption energy aligns well with previous RPA@PBE studies, despite slight overestimations.
  • This approach represents a significant advancement in applying first-principles methods in material science for complex systems.

Cite This Study

Spadetto et al. (2025) studied this question.

synapsesocial.com/papers/68d464ea31b076d99fa63f4fhttps://doi.org/10.1021/acs.jctc.5c00751
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