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Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization.

Dhabih V Chulhai1, Jason D Goodpaster1

  • 1Department of Chemistry, University of Minnesota , 207 Pleasant Street SE, Minneapolis, Minnesota 55455, United States.

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|March 7, 2017
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Summary
This summary is machine-generated.

This study introduces absolute localization for wave function-in-density functional theory (WF-in-DFT) calculations. This method improves energy differences and computational efficiency in quantum embedding.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Projection-based quantum embedding methods enable wave function-in-density functional theory (WF-in-DFT) calculations.
  • Accurate energy differences in WF-in-DFT require consistent partitioning of the total system.
  • Current methods face challenges in maintaining consistent partitioning for reliable energy calculations.

Purpose of the Study:

  • To develop an improved method for WF-in-DFT calculations.
  • To enhance the accuracy of energy differences in quantum embedding.
  • To increase the computational efficiency of WF-in-DFT.

Main Methods:

  • Enforced absolute localization of wave function orbitals to specific basis functions within the WF subsystem.
  • Iterative optimization of subsystem orbitals following absolute localization.
  • Application of projection-based quantum embedding framework.

Main Results:

  • Achieved improved energy differences for WF-in-DFT calculations.
  • Demonstrated enhanced computational efficiency compared to previous methods.
  • Successfully implemented absolute localization for robust quantum embedding.

Conclusions:

  • Absolute localization is a key technique for accurate WF-in-DFT energy differences.
  • The developed method offers a more efficient and reliable approach to quantum embedding.
  • This work advances the capabilities of projection-based quantum embedding methodologies.