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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Making the random phase approximation to electronic correlation accurate.

Andreas Grüneis1, Martijn Marsman, Judith Harl

  • 1Faculty of Physics and Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria.

The Journal of Chemical Physics
|June 24, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces a new method that improves the description of electronic correlation in atoms and solids beyond the random phase approximation. The approach offers accurate correlation energies and structural properties with manageable computational cost.

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Area of Science:

  • Quantum chemistry
  • Solid-state physics
  • Computational materials science

Background:

  • The random phase approximation (RPA) is a method for describing electron correlation.
  • Accurate electronic correlation is crucial for predicting material properties.
  • Limitations exist in the accuracy of RPA for certain systems.

Purpose of the Study:

  • To develop an improved method for electronic correlation.
  • To assess the accuracy of the new method for atoms and solids.
  • To evaluate the computational feasibility of the approach.

Main Methods:

  • Inclusion of second-order screened exchange into the RPA.
  • Application to atoms, the jellium electron gas, and crystalline solids.
  • Comparison with exact values and experimental data.

Main Results:

  • The method significantly surpasses RPA in describing electronic correlation.
  • Achieves correlation energies close to exact values for atoms and jellium.
  • Provides accurate atomization energies (2-3 kcal/mol of experiment) and lattice constants (0.2% error).
  • Demonstrates self-correlation freedom for one-electron systems.

Conclusions:

  • The developed method offers a significant advancement in electronic correlation calculations.
  • It provides a practical and accurate approach for studying atoms and solids.
  • The computational cost is comparable to Møller-Plesset perturbation theory, enabling routine use.