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Tobias Schäfer1, Benjamin Ramberger1, Georg Kresse1

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|March 17, 2017
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Summary
This summary is machine-generated.

We developed a low-complexity algorithm for calculating correlation energy in periodic systems using second-order Møller-Plesset (MP2) perturbation theory. This method achieves quartic scaling and improves convergence, paving the way for more accurate electronic structure calculations.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Calculating correlation energy is crucial for accurate electronic structure.
  • Previous methods for periodic systems had high computational complexity.
  • Slow convergence of correlation energy with basis sets is a challenge.

Purpose of the Study:

  • To present a low-complexity algorithm for correlation energy in periodic systems.
  • To reduce the computational scaling of second-order Møller-Plesset (MP2) calculations.
  • To improve the convergence of correlation energy with respect to basis functions.

Main Methods:

  • Developed a low-complexity algorithm for MP2 correlation energy.
  • Utilized Laplace transformed MP2 formulation with plane wave basis sets.
  • Employed fast Fourier transforms to eliminate summations over virtual orbitals.
  • Implemented an internal basis set extrapolation to accelerate convergence.

Main Results:

  • Achieved quartic scaling, O(N^4), with respect to system size N.
  • Demonstrated almost ideal parallelization efficiency.
  • Successfully eased the slow convergence of correlation energy.
  • The method eliminates summations over virtual orbitals.

Conclusions:

  • The presented method offers a significant reduction in computational cost for MP2 calculations.
  • This approach is a step towards systematically improved correlation energies for periodic systems.
  • The methodology can be extended to calculate other electronic structure properties.