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Source function and plane waves: Toward complete bader analysis.

Christian Tantardini1, Davide Ceresoli2,3,4, Enrico Benassi1,5

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|July 2, 2016
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Summary
This summary is machine-generated.

The source function (SF) descriptor can now be calculated using plane wave (PW) methods, expanding its accessibility. This advancement allows for broader applications in analyzing electron density contributions from atoms in molecules and periodic systems.

Keywords:
Bader analysisCRITIC2plane wavespseudo-potentialquantum espressosource function

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • The source function (SF) is a topological descriptor of electron density.
  • Previously, SF calculations were limited to all-electron (AE) methods.
  • AE methods are computationally intensive and have limitations for certain systems.

Purpose of the Study:

  • To develop and validate a method for calculating the source function (SF) using plane wave (PW) methods.
  • To broaden the accessibility and applicability of the SF descriptor.
  • To enable SF calculations from electron densities generated by PW methods.

Main Methods:

  • Implementation of a new algorithm in the open-source CRITIC2 code.
  • Calculation of the source function using electron densities from PW methods.
  • Validation by comparing PW-based SF results with AE-based results on test systems.

Main Results:

  • Successfully calculated the source function using PW electron densities.
  • Demonstrated the feasibility and accuracy of the novel approach.
  • Established a new computational pathway for SF analysis.

Conclusions:

  • The developed method significantly enhances the accessibility of the source function descriptor.
  • PW-based SF calculations offer a viable alternative to AE methods.
  • This advancement facilitates broader research in chemical bonding and electronic structure.