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Principal Domains in Local Correlation Theory.

David P Tew1

  • 1Max Planck Institute for Solid State Research , Heisenbergstr. 1 , 70569 Stuttgart , Germany.

Journal of Chemical Theory and Computation
|October 18, 2019
PubMed
Summary

We introduce principal domains for efficient local correlation calculations. This method optimizes orbital selection, significantly improving computational efficiency in quantum chemistry for better electronic structure analysis.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Local correlation methods are crucial for computational efficiency.
  • The choice of orbital domain significantly impacts method performance.
  • Existing methods like pair natural orbitals have limitations in domain selection.

Purpose of the Study:

  • To define and develop principal domains for optimizing local correlation calculations.
  • To establish an efficient algorithm for generating these principal domains.
  • To demonstrate the utility of principal domains in pair natural orbital local correlation theory.

Main Methods:

  • Definition of principal domains based on maximizing the partial trace of the one-body reduced density matrix.
  • Development of a linear scaling greedy algorithm for principal domain construction.

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  • Application to projected atomic orbitals and pair natural orbital local correlation theory.

    • Main Results:

    • Principal domains maximize wave function overlap and approximant accuracy.
    • An efficient greedy algorithm for obtaining principal domains is presented.
    • Projected atomic orbital domain errors were found to be significantly smaller than pair natural orbital truncation errors.

    Conclusions:

    • Principal domains offer a superior approach to domain selection in local correlation methods.
    • The developed algorithm provides a computationally efficient way to determine these domains.
    • This work enhances the accuracy and efficiency of electronic structure calculations.