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Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles.

Zhiru Huang1, Zhifan Wang2,3, Xiaojun Zhou4

  • 1Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu 610065, People's Republic of China.

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Diffusion Monte Carlo (DMC) accurately calculates cohesive energies for nanoscale magnesium clusters, outperforming previous methods. This research identifies optimal density functional theory (DFT) exchange-correlation functionals for these hydrogen storage materials.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Nanoscale magnesium clusters are promising for hydrogen storage.
  • Density Functional Theory (DFT) is widely used for theoretical studies.
  • Coupled-cluster theory [CCSD(T)] is accurate but computationally expensive for larger clusters.

Purpose of the Study:

  • To investigate nanoscale magnesium clusters using Diffusion Monte Carlo (DMC).
  • To evaluate the performance of various exchange-correlation (XC) functionals in DFT for magnesium clusters.
  • To identify accurate and efficient DFT functionals for future studies.

Main Methods:

  • Employed the Diffusion Monte Carlo (DMC) method with single-determinant-Jastrow (SDJ) trial wavefunctions.
  • Studied magnesium clusters (Mgn) up to nanosize.
  • Compared DMC results with coupled-cluster theory [CCSD(T)] for validation.

Main Results:

  • DMC cohesive energies for Mgn (n ≤ 7) show excellent agreement (< 1 kcal/mol difference) with CCSD(T) results.
  • The PBE0 functional best determines the lowest-energy isomer of magnesium clusters compared to DMC.
  • The RPBE functional accurately calculates cohesive energies per atom, with a mean absolute error of 0.5 kcal/mol.

Conclusions:

  • DMC is a viable and accurate method for studying larger magnesium clusters.
  • PBE0 and RPBE are recommended XC functionals for DFT studies of magnesium clusters.
  • These findings will aid in the theoretical design of magnesium-based hydrogen storage materials.