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Plane wave basis set correction methods for RPA correlation energies.

Stefan Riemelmoser1, Merzuk Kaltak2, Georg Kresse1

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We developed a method to improve the accuracy of electronic correlation energy calculations using random-phase approximation. This approach corrects for basis set incompleteness, leading to more reliable solid-state property predictions.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • Random-phase approximation (RPA) calculations of electronic correlation energies are computationally intensive.
  • Convergence with respect to plane wave basis set size is often slow, limiting accuracy.
  • Basis set incompleteness error is a significant challenge in electronic structure calculations.

Purpose of the Study:

  • To investigate the use of short-range local density functionals for correcting basis set incompleteness error in RPA.
  • To propose and validate a one-shot extrapolation scheme for improving RPA calculations.
  • To assess the impact of basis set correction methods on the calculation of solid-state properties.

Main Methods:

  • Studied the application of short-range local density functionals to correct for basis set incompleteness.
  • Developed a one-shot extrapolation scheme utilizing the Lindhard response function of the homogeneous electron gas.
  • Calculated equilibrium lattice constants for various solid materials using different basis set correction approaches.

Main Results:

  • Identified conditions where short-range local density functionals effectively mitigate basis set incompleteness error.
  • The proposed one-shot extrapolation scheme provides a computationally efficient way to improve RPA accuracy.
  • Calculated lattice constants show improved agreement with experimental values after applying basis set corrections.

Conclusions:

  • Short-range local density functionals offer a viable route to address basis set incompleteness in RPA.
  • The one-shot extrapolation scheme is a promising tool for accurate and efficient electronic structure calculations.
  • Basis set correction methods are crucial for obtaining reliable predictions of material properties.