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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Accurate prediction of noncovalent interactions is crucial for understanding chemical systems.
  • Effective core potentials (ECPs) simplify calculations by treating core electrons implicitly.
  • Diffusion Quantum Monte Carlo (FNDMC) is a powerful method for electronic structure calculations.

Purpose of the Study:

  • To critically assess the accuracy of ECP-based single-determinant FNDMC for d-element systems.
  • To identify and analyze sources of bias in FNDMC calculations involving d-elements.
  • To provide practical guidance for using FNDMC with ECPs in these systems.

Main Methods:

  • Utilized single-determinant fixed-node diffusion quantum Monte Carlo (SD FNDMC).
  • Employed effective core potentials (ECPs) for d-element systems.
  • Compared results against a reliable coupled-cluster CCSD(T)/CBS reference.

Main Results:

  • SD FNDMC exhibited substantial biases in interaction energy differences for HCu:HCu and HCu:CuH systems, exceeding 2% relative error.
  • The primary error source was identified as the higher nuclear charge (Z) of d-group atoms compared to sp elements.
  • Bias in SD FNDMC correlates with increased electronic densities and higher nuclear charges.

Conclusions:

  • SD FNDMC with ECPs requires cautious application for systems containing d-elements, especially those with high nuclear charges.
  • The method's accuracy is compromised by the electronic environment around d-group atoms.
  • Further methodological improvements may be needed for reliable FNDMC calculations in these challenging systems.